CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-354.667663
Energy at 298.15K	-354.689298
HF Energy	-354.667663
Nuclear repulsion energy	445.800611

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2993	56.92
2	A₁	3044	2921	54.72
3	A₁	3038	2915	204.42
4	A₁	3030	2908	12.62
5	A₁	3020	2898	0.96
6	A₁	3019	2897	1.60
7	A₁	1526	1464	21.89
8	A₁	1518	1457	0.10
9	A₁	1505	1444	0.00
10	A₁	1497	1436	0.00
11	A₁	1493	1433	0.00
12	A₁	1423	1366	4.55
13	A₁	1422	1364	0.49
14	A₁	1376	1321	0.00
15	A₁	1291	1239	0.01
16	A₁	1170	1122	0.71
17	A₁	1097	1053	0.67
18	A₁	1064	1021	0.45
19	A₁	1039	997	0.25
20	A₁	911	874	1.32
21	A₁	501	480	0.02
22	A₁	292	280	0.01
23	A₁	244	234	0.00
24	A₁	61	59	0.00
25	A₂	3114	2988	0.00
26	A₂	3079	2954	0.00
27	A₂	3058	2935	0.00
28	A₂	3041	2919	0.00
29	A₂	1514	1453	0.00
30	A₂	1360	1305	0.00
31	A₂	1340	1286	0.00
32	A₂	1319	1266	0.00
33	A₂	1235	1185	0.00
34	A₂	1054	1012	0.00
35	A₂	915	878	0.00
36	A₂	781	749	0.00
37	A₂	733	703	0.00
38	A₂	246	236	0.00
39	A₂	165	158	0.00
40	A₂	105	100	0.00
41	A₂	69	66	0.00
42	B₁	3114	2988	156.77
43	B₁	3087	2962	177.57
44	B₁	3069	2945	2.32
45	B₁	3048	2925	0.15
46	B₁	3039	2916	0.05
47	B₁	1514	1453	19.73
48	B₁	1356	1301	0.15
49	B₁	1346	1291	0.98
50	B₁	1279	1227	0.01
51	B₁	1209	1160	0.07
52	B₁	990	950	0.51
53	B₁	841	807	1.00
54	B₁	745	715	1.77
55	B₁	733	703	7.60
56	B₁	245	236	0.00
57	B₁	162	155	0.00
58	B₁	120	115	0.00
59	B₁	46	44	0.00
60	B₂	3119	2993	38.86
61	B₂	3043	2920	54.68
62	B₂	3036	2913	0.05
63	B₂	3023	2901	0.12
64	B₂	3018	2896	0.00
65	B₂	1523	1462	1.72
66	B₂	1512	1451	1.45
67	B₂	1499	1438	0.54
68	B₂	1493	1432	0.00
69	B₂	1426	1368	2.22
70	B₂	1421	1364	3.27
71	B₂	1406	1350	0.25
72	B₂	1336	1282	0.59
73	B₂	1246	1195	0.04
74	B₂	1119	1074	7.03
75	B₂	1094	1050	0.04
76	B₂	1087	1043	0.03
77	B₂	1024	982	0.08
78	B₂	912	875	3.25
79	B₂	461	442	0.10
80	B₂	399	383	0.02
81	B₂	160	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60560.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 58113.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*

A	B	C
0.31342	0.01162	0.01141

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
C2	0.000	1.274	-0.478
C3	0.000	-1.274	-0.478
C4	0.000	2.548	0.357
C5	0.000	-2.548	0.357
C6	0.000	3.823	-0.475
C7	0.000	-3.823	-0.475
C8	0.000	5.088	0.370
C9	0.000	-5.088	0.370
H10	0.876	0.000	1.020
H11	-0.876	0.000	1.020
H12	0.876	1.274	-1.141
H13	-0.876	1.274	-1.141
H14	-0.876	-1.274	-1.141
H15	0.876	-1.274	-1.141
H16	0.876	2.548	1.021
H17	-0.876	2.548	1.021
H18	-0.876	-2.548	1.021
H19	0.876	-2.548	1.021
H20	-0.875	3.823	-1.138
H21	0.875	3.823	-1.138
H22	0.875	-3.823	-1.138
H23	-0.875	-3.823	-1.138
H24	0.000	5.989	-0.250
H25	-0.882	5.134	1.017
H26	0.882	5.134	1.017
H27	0.000	-5.989	-0.250
H28	0.882	-5.134	1.017
H29	-0.882	-5.134	1.017

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5230	1.5230	2.5476	2.5476	3.9127	3.9127	5.0883	5.0883	1.0986	1.0986	2.1526	2.1526	2.1526	2.1526	2.7750	2.7750	2.7750	2.7750	4.1968	4.1968	4.1968	4.1968	6.0200	5.2505	5.2505	6.0200	5.2505	5.2505
C2	1.5230		2.5483	1.5229	3.9119	2.5491	5.0974	3.9073	6.4187	2.1525	2.1525	1.0986	1.0986	2.7752	2.7752	2.1531	2.1531	4.1979	4.1979	2.7745	2.7745	5.2136	5.2136	4.7209	4.2318	4.2318	7.2672	6.6386	6.6386
C3	1.5230	2.5483		3.9119	1.5229	5.0974	2.5491	6.4187	3.9073	2.1525	2.1525	2.7752	2.7752	1.0986	1.0986	4.1979	4.1979	2.1531	2.1531	5.2136	5.2136	2.7745	2.7745	7.2672	6.6386	6.6386	4.7209	4.2318	4.2318
C4	2.5476	1.5229	3.9119		5.0952	1.5233	6.4250	2.5407	7.6359	2.7742	2.7742	2.1525	2.1525	4.1976	4.1976	1.0987	1.0987	5.2128	5.2128	2.1510	2.1510	6.6019	6.6019	3.4949	2.8107	2.8107	8.5586	7.7597	7.7597
C5	2.5476	3.9119	1.5229	5.0952		6.4250	1.5233	7.6359	2.5407	2.7742	2.7742	4.1976	4.1976	2.1525	2.1525	5.2128	5.2128	1.0987	1.0987	6.6019	6.6019	2.1510	2.1510	8.5586	7.7597	7.7597	3.4949	2.8107	2.8107
C6	3.9127	2.5491	5.0974	1.5233	6.4250		7.6465	1.5215	8.9515	4.1976	4.1976	2.7761	2.7761	5.2150	5.2150	2.1521	2.1521	6.6029	6.6029	1.0975	1.0975	7.7246	7.7246	2.1780	2.1730	2.1730	9.8153	9.1230	9.1230
C7	3.9127	5.0974	2.5491	6.4250	1.5233	7.6465		8.9515	1.5215	4.1976	4.1976	5.2150	5.2150	2.7761	2.7761	6.6029	6.6029	2.1521	2.1521	7.7246	7.7246	1.0975	1.0975	9.8153	9.1230	9.1230	2.1780	2.1730	2.1730
C8	5.0883	3.9073	6.4187	2.5407	7.6359	1.5215	8.9515		10.1766	5.2038	5.2038	4.1948	4.1948	6.5980	6.5980	2.7646	2.7646	7.7139	7.7139	2.1540	2.1540	9.0801	9.0801	1.0936	1.0948	1.0948	11.0951	10.2802	10.2802
C9	5.0883	6.4187	3.9073	7.6359	2.5407	8.9515	1.5215	10.1766		5.2038	5.2038	6.5980	6.5980	4.1948	4.1948	7.7139	7.7139	2.7646	2.7646	9.0801	9.0801	2.1540	2.1540	11.0951	10.2802	10.2802	1.0936	1.0948	1.0948
H10	1.0986	2.1525	2.1525	2.7742	2.7742	4.1976	4.1976	5.2038	5.2038		1.7515	2.5086	3.0596	3.0596	2.5086	2.5481	3.0920	3.0920	2.5481	4.7260	4.3896	4.3896	4.7260	6.1848	5.4261	5.1336	6.1848	5.1336	5.4261
H11	1.0986	2.1525	2.1525	2.7742	2.7742	4.1976	4.1976	5.2038	5.2038	1.7515		3.0596	2.5086	2.5086	3.0596	3.0920	2.5481	2.5481	3.0920	4.3896	4.7260	4.7260	4.3896	6.1848	5.1336	5.4261	6.1848	5.4261	5.1336
H12	2.1526	1.0986	2.7752	2.1525	4.1976	2.7761	5.2150	4.1948	6.5980	2.5086	3.0596		1.7517	3.0927	2.5488	2.5091	3.0600	4.7278	4.3914	3.0922	2.5486	5.0973	5.3897	4.8779	4.7582	4.4216	7.3706	6.7616	6.9863
H13	2.1526	1.0986	2.7752	2.1525	4.1976	2.7761	5.2150	4.1948	6.5980	3.0596	2.5086	1.7517		2.5488	3.0927	3.0600	2.5091	4.3914	4.7278	2.5486	3.0922	5.3897	5.0973	4.8779	4.4216	4.7582	7.3706	6.9863	6.7616
H14	2.1526	2.7752	1.0986	4.1976	2.1525	5.2150	2.7761	6.5980	4.1948	3.0596	2.5086	3.0927	2.5488		1.7517	4.7278	4.3914	2.5091	3.0600	5.0973	5.3897	3.0922	2.5486	7.3706	6.7616	6.9863	4.8779	4.7582	4.4216
H15	2.1526	2.7752	1.0986	4.1976	2.1525	5.2150	2.7761	6.5980	4.1948	2.5086	3.0596	2.5488	3.0927	1.7517		4.3914	4.7278	3.0600	2.5091	5.3897	5.0973	2.5486	3.0922	7.3706	6.9863	6.7616	4.8779	4.4216	4.7582
H16	2.7750	2.1531	4.1979	1.0987	5.2128	2.1521	6.6029	2.7646	7.7139	2.5481	3.0920	2.5091	3.0600	4.7278	4.3914		1.7515	5.3887	5.0961	3.0577	2.5067	6.7267	6.9508	3.7714	3.1263	2.5855	8.6758	7.6816	7.8801
H17	2.7750	2.1531	4.1979	1.0987	5.2128	2.1521	6.6029	2.7646	7.7139	3.0920	2.5481	3.0600	2.5091	4.3914	4.7278	1.7515		5.0961	5.3887	2.5067	3.0577	6.9508	6.7267	3.7714	2.5855	3.1263	8.6758	7.8801	7.6816
H18	2.7750	4.1979	2.1531	5.2128	1.0987	6.6029	2.1521	7.7139	2.7646	3.0920	2.5481	4.7278	4.3914	2.5091	3.0600	5.3887	5.0961		1.7515	6.7267	6.9508	3.0577	2.5067	8.6758	7.6816	7.8801	3.7714	3.1263	2.5855
H19	2.7750	4.1979	2.1531	5.2128	1.0987	6.6029	2.1521	7.7139	2.7646	2.5481	3.0920	4.3914	4.7278	3.0600	2.5091	5.0961	5.3887	1.7515		6.9508	6.7267	2.5067	3.0577	8.6758	7.8801	7.6816	3.7714	2.5855	3.1263
H20	4.1968	2.7745	5.2136	2.1510	6.6019	1.0975	7.7246	2.1540	9.0801	4.7260	4.3896	3.0922	2.5486	5.0973	5.3897	3.0577	2.5067	6.7267	6.9508		1.7505	7.8437	7.6459	2.4997	2.5219	3.0737	9.8913	9.3781	9.2120
H21	4.1968	2.7745	5.2136	2.1510	6.6019	1.0975	7.7246	2.1540	9.0801	4.3896	4.7260	2.5486	3.0922	5.3897	5.0973	2.5067	3.0577	6.9508	6.7267	1.7505		7.6459	7.8437	2.4997	3.0737	2.5219	9.8913	9.2120	9.3781
H22	4.1968	5.2136	2.7745	6.6019	2.1510	7.7246	1.0975	9.0801	2.1540	4.3896	4.7260	5.0973	5.3897	3.0922	2.5486	6.7267	6.9508	3.0577	2.5067	7.8437	7.6459		1.7505	9.8913	9.3781	9.2120	2.4997	2.5219	3.0737
H23	4.1968	5.2136	2.7745	6.6019	2.1510	7.7246	1.0975	9.0801	2.1540	4.7260	4.3896	5.3897	5.0973	2.5486	3.0922	6.9508	6.7267	2.5067	3.0577	7.6459	7.8437	1.7505		9.8913	9.2120	9.3781	2.4997	3.0737	2.5219
H24	6.0200	4.7209	7.2672	3.4949	8.5586	2.1780	9.8153	1.0936	11.0951	6.1848	6.1848	4.8779	4.8779	7.3706	7.3706	3.7714	3.7714	8.6758	8.6758	2.4997	2.4997	9.8913	9.8913		1.7648	1.7648	11.9789	11.2296	11.2296
H25	5.2505	4.2318	6.6386	2.8107	7.7597	2.1730	9.1230	1.0948	10.2802	5.4261	5.1336	4.7582	4.4216	6.7616	6.9863	3.1263	2.5855	7.6816	7.8801	2.5219	3.0737	9.3781	9.2120	1.7648		1.7637	11.2296	10.4175	10.2671
H26	5.2505	4.2318	6.6386	2.8107	7.7597	2.1730	9.1230	1.0948	10.2802	5.1336	5.4261	4.4216	4.7582	6.9863	6.7616	2.5855	3.1263	7.8801	7.6816	3.0737	2.5219	9.2120	9.3781	1.7648	1.7637		11.2296	10.2671	10.4175
H27	6.0200	7.2672	4.7209	8.5586	3.4949	9.8153	2.1780	11.0951	1.0936	6.1848	6.1848	7.3706	7.3706	4.8779	4.8779	8.6758	8.6758	3.7714	3.7714	9.8913	9.8913	2.4997	2.4997	11.9789	11.2296	11.2296		1.7648	1.7648
H28	5.2505	6.6386	4.2318	7.7597	2.8107	9.1230	2.1730	10.2802	1.0948	5.1336	5.4261	6.7616	6.9863	4.7582	4.4216	7.6816	7.8801	3.1263	2.5855	9.3781	9.2120	2.5219	3.0737	11.2296	10.4175	10.2671	1.7648		1.7637
H29	5.2505	6.6386	4.2318	7.7597	2.8107	9.1230	2.1730	10.2802	1.0948	5.4261	5.1336	6.9863	6.7616	4.4216	4.7582	7.8801	7.6816	2.5855	3.1263	9.2120	9.3781	3.0737	2.5219	11.2296	10.2671	10.4175	1.7648	1.7637

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.523	C1	C2	H12	109.325
C1	C2	H13	109.325	C1	C3	C5	113.523
C1	C3	H14	109.325	C1	C3	H15	109.325
C2	C1	C3	113.558	C2	C1	H10	109.315
C2	C1	H11	109.315	C2	C4	C6	113.611
C2	C4	H16	109.360	C2	C4	H17	109.360
C3	C1	H10	109.315	C3	C1	H11	109.315
C3	C5	C7	113.611	C3	C5	H18	109.360
C3	C5	H19	109.360	C4	C2	H12	109.319
C4	C2	H13	109.319	C4	C6	C8	113.115
C4	C6	H20	109.241	C4	C6	H21	109.241
C5	C3	H14	109.319	C5	C3	H15	109.319
C5	C7	C9	113.115	C5	C7	H22	109.241
C5	C7	H23	109.241	C6	C4	H16	109.253
C6	C4	H17	109.253	C6	C8	H24	111.742
C6	C8	H25	111.272	C6	C8	H26	111.272
C7	C5	H14	96.597	C7	C5	H15	96.597
C7	C9	H27	111.742	C7	C9	H28	111.272
C7	C9	H29	111.272	C8	C6	H20	109.599
C8	C6	H21	109.599	C9	C7	H22	109.599
C9	C7	H23	109.599	H10	C1	H11	105.724
H12	C2	H13	105.737	H14	C3	H15	105.737
H16	C4	H17	105.702	H18	C5	H19	105.702
H20	C6	H21	105.784	H22	C7	H23	105.784
H24	C8	H25	107.504	H24	C8	H26	107.504
H25	C8	H26	107.324	H27	C9	H28	107.504
H27	C9	H29	107.504	H28	C9	H29	107.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.430
3	C	-0.430
4	C	-0.428
5	C	-0.428
6	C	-0.436
7	C	-0.436
8	C	-0.659
9	C	-0.659
10	H	0.216
11	H	0.216
12	H	0.215
13	H	0.215
14	H	0.215
15	H	0.215
16	H	0.214
17	H	0.214
18	H	0.214
19	H	0.214
20	H	0.216
21	H	0.216
22	H	0.216
23	H	0.216
24	H	0.223
25	H	0.219
26	H	0.219
27	H	0.223
28	H	0.219
29	H	0.219

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.752	0.000	0.000
y	0.000	-63.796	0.000
z	0.000	0.000	-62.978

Traceless
	x	y	z
x	2.635	0.000	0.000
y	0.000	-1.931	0.000
z	0.000	0.000	-0.704

Polar
3z²-r²	-1.408
x²-y²	3.044
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.272	0.000	0.000
y	0.000	19.498	0.000
z	0.000	0.000	14.071

<r²> (average value of r²) Å²

<r²>	934.717
(<r²>)^1/2	30.573

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)