CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-355.026674
Energy at 298.15K	-355.048241
HF Energy	-355.026674
Nuclear repulsion energy	443.073749

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2987	54.42
2	A₁	3041	2921	38.22
3	A₁	3031	2910	201.18
4	A₁	3022	2902	7.33
5	A₁	3014	2894	0.80
6	A₁	3011	2892	1.50
7	A₁	1547	1485	4.94
8	A₁	1538	1477	0.90
9	A₁	1524	1464	0.21
10	A₁	1518	1457	0.00
11	A₁	1515	1455	0.01
12	A₁	1441	1384	1.64
13	A₁	1427	1371	0.42
14	A₁	1389	1334	0.09
15	A₁	1304	1252	0.00
16	A₁	1162	1116	0.67
17	A₁	1077	1034	0.44
18	A₁	1041	1000	0.23
19	A₁	1028	987	0.26
20	A₁	902	866	0.86
21	A₁	497	477	0.03
22	A₁	291	279	0.03
23	A₁	240	231	0.00
24	A₁	62	59	0.00
25	A₂	3106	2983	0.00
26	A₂	3068	2946	0.00
27	A₂	3048	2927	0.00
28	A₂	3033	2913	0.00
29	A₂	1529	1469	0.00
30	A₂	1358	1304	0.00
31	A₂	1342	1289	0.00
32	A₂	1322	1270	0.00
33	A₂	1245	1196	0.00
34	A₂	1056	1014	0.00
35	A₂	919	882	0.00
36	A₂	788	756	0.00
37	A₂	741	712	0.00
38	A₂	247	237	0.00
39	A₂	166	159	0.00
40	A₂	103	99	0.00
41	A₂	69	66	0.00
42	B₁	3106	2983	141.92
43	B₁	3077	2955	180.31
44	B₁	3059	2937	3.23
45	B₁	3039	2918	0.07
46	B₁	3031	2911	0.03
47	B₁	1529	1469	11.48
48	B₁	1355	1301	0.11
49	B₁	1346	1293	0.73
50	B₁	1285	1234	0.01
51	B₁	1221	1173	0.05
52	B₁	993	953	0.44
53	B₁	846	813	0.85
54	B₁	753	723	1.33
55	B₁	740	711	5.89
56	B₁	246	236	0.00
57	B₁	161	154	0.00
58	B₁	121	116	0.00
59	B₁	45	43	0.00
60	B₂	3110	2987	36.45
61	B₂	3041	2921	49.92
62	B₂	3028	2908	0.04
63	B₂	3016	2896	0.04
64	B₂	3011	2891	0.01
65	B₂	1543	1482	0.41
66	B₂	1531	1470	0.71
67	B₂	1519	1459	0.70
68	B₂	1515	1455	0.13
69	B₂	1441	1384	0.43
70	B₂	1426	1370	0.23
71	B₂	1416	1360	1.90
72	B₂	1350	1296	3.02
73	B₂	1257	1207	6.12
74	B₂	1118	1074	3.66
75	B₂	1073	1031	0.01
76	B₂	1067	1024	0.00
77	B₂	1000	961	0.04
78	B₂	907	871	2.11
79	B₂	456	438	0.09
80	B₂	396	381	0.05
81	B₂	160	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60602.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 58196.7 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 B3LYP/6-31G*

A	B	C
0.31134	0.01144	0.01125

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.284	-0.480
C3	0.000	-1.284	-0.480
C4	0.000	2.567	0.361
C5	0.000	-2.567	0.361
C6	0.000	3.852	-0.478
C7	0.000	-3.852	-0.478
C8	0.000	5.128	0.370
C9	0.000	-5.128	0.370
H10	0.878	0.000	1.023
H11	-0.878	0.000	1.023
H12	0.878	1.284	-1.142
H13	-0.878	1.284	-1.142
H14	-0.878	-1.284	-1.142
H15	0.878	-1.284	-1.142
H16	0.878	2.568	1.023
H17	-0.878	2.568	1.023
H18	-0.878	-2.568	1.023
H19	0.878	-2.568	1.023
H20	-0.878	3.852	-1.140
H21	0.878	3.852	-1.140
H22	0.878	-3.852	-1.140
H23	-0.878	-3.852	-1.140
H24	0.000	6.027	-0.258
H25	-0.885	5.173	1.017
H26	0.885	5.173	1.017
H27	0.000	-6.027	-0.258
H28	0.885	-5.173	1.017
H29	-0.885	-5.173	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		1.5343	1.5343	2.5672	2.5672	3.9419	3.9419	5.1278	5.1278	1.1002	1.1002	2.1629	2.1629	2.1629	2.1629	2.7939	2.7939	2.7939	2.7939	4.2256	4.2256	4.2256	4.2256	6.0583	5.2892	5.2892	6.0583	5.2892	5.2892
C2	1.5343		2.5676	1.5341	3.9417	2.5679	5.1355	3.9368	6.4677	2.1628	2.1628	1.1002	1.1002	2.7936	2.7936	2.1634	2.1634	4.2270	4.2270	2.7928	2.7928	5.2515	5.2515	4.7480	4.2603	4.2603	7.3139	6.6870	6.6870
C3	1.5343	2.5676		3.9417	1.5341	5.1355	2.5679	6.4677	3.9368	2.1628	2.1628	2.7936	2.7936	1.1002	1.1002	4.2270	4.2270	2.1634	2.1634	5.2515	5.2515	2.7928	2.7928	7.3139	6.6870	6.6870	4.7480	4.2603	4.2603
C4	2.5672	1.5341	3.9417		5.1345	1.5342	6.4735	2.5606	7.6951	2.7930	2.7930	2.1627	2.1627	4.2264	4.2264	1.1003	1.1003	5.2518	5.2518	2.1615	2.1615	6.6501	6.6501	3.5143	2.8292	2.8292	8.6161	7.8184	7.8184
C5	2.5672	3.9417	1.5341	5.1345		6.4735	1.5342	7.6951	2.5606	2.7930	2.7930	4.2264	4.2264	2.1627	2.1627	5.2518	5.2518	1.1003	1.1003	6.6501	6.6501	2.1615	2.1615	8.6161	7.8184	7.8184	3.5143	2.8292	2.8292
C6	3.9419	2.5679	5.1355	1.5342	6.4735		7.7034	1.5322	9.0195	4.2262	4.2262	2.7938	2.7938	5.2524	5.2524	2.1621	2.1621	6.6512	6.6512	1.0994	1.0994	7.7813	7.7813	2.1862	2.1829	2.1829	9.8808	9.1906	9.1906
C7	3.9419	5.1355	2.5679	6.4735	1.5342	7.7034		9.0195	1.5322	4.2262	4.2262	5.2524	5.2524	2.7938	2.7938	6.6512	6.6512	2.1621	2.1621	7.7813	7.7813	1.0994	1.0994	9.8808	9.1906	9.1906	2.1862	2.1829	2.1829
C8	5.1278	3.9368	6.4677	2.5606	7.6951	1.5322	9.0195		10.2557	5.2434	5.2434	4.2229	4.2229	6.6460	6.6460	2.7842	2.7842	7.7733	7.7733	2.1631	2.1631	9.1476	9.1476	1.0961	1.0971	1.0971	11.1721	10.3592	10.3592
C9	5.1278	6.4677	3.9368	7.6951	2.5606	9.0195	1.5322	10.2557		5.2434	5.2434	6.6460	6.6460	4.2229	4.2229	7.7733	7.7733	2.7842	2.7842	9.1476	9.1476	2.1631	2.1631	11.1721	10.3592	10.3592	1.0961	1.0971	1.0971
H10	1.1002	2.1628	2.1628	2.7930	2.7930	4.2262	4.2262	5.2434	5.2434		1.7568	2.5172	3.0696	3.0696	2.5172	2.5680	3.1114	3.1114	2.5680	4.7536	4.4172	4.4172	4.7536	6.2235	5.4654	5.1732	6.2235	5.1732	5.4654
H11	1.1002	2.1628	2.1628	2.7930	2.7930	4.2262	4.2262	5.2434	5.2434	1.7568		3.0696	2.5172	2.5172	3.0696	3.1114	2.5680	2.5680	3.1114	4.4172	4.7536	4.7536	4.4172	6.2235	5.1732	5.4654	6.2235	5.4654	5.1732
H12	2.1629	1.1002	2.7936	2.1627	4.2264	2.7938	5.2524	4.2229	6.6460	2.5172	3.0696		1.7569	3.1115	2.5680	2.5176	3.0700	4.7554	4.4190	3.1109	2.5675	5.1355	5.4276	4.9038	4.7850	4.4484	7.4162	6.8087	7.0332
H13	2.1629	1.1002	2.7936	2.1627	4.2264	2.7938	5.2524	4.2229	6.6460	3.0696	2.5172	1.7569		2.5680	3.1115	3.0700	2.5176	4.4190	4.7554	2.5675	3.1109	5.4276	5.1355	4.9038	4.4484	4.7850	7.4162	7.0332	6.8087
H14	2.1629	2.7936	1.1002	4.2264	2.1627	5.2524	2.7938	6.6460	4.2229	3.0696	2.5172	3.1115	2.5680		1.7569	4.7554	4.4190	2.5176	3.0700	5.1355	5.4276	3.1109	2.5675	7.4162	6.8087	7.0332	4.9038	4.7850	4.4484
H15	2.1629	2.7936	1.1002	4.2264	2.1627	5.2524	2.7938	6.6460	4.2229	2.5172	3.0696	2.5680	3.1115	1.7569		4.4190	4.7554	3.0700	2.5176	5.4276	5.1355	2.5675	3.1109	7.4162	7.0332	6.8087	4.9038	4.4484	4.7850
H16	2.7939	2.1634	4.2270	1.1003	5.2518	2.1621	6.6512	2.7842	7.7733	2.5680	3.1114	2.5176	3.0700	4.7554	4.4190		1.7569	5.4281	5.1359	3.0680	2.5154	6.7742	6.9982	3.7915	3.1458	2.6053	8.7339	7.7412	7.9394
H17	2.7939	2.1634	4.2270	1.1003	5.2518	2.1621	6.6512	2.7842	7.7733	3.1114	2.5680	3.0700	2.5176	4.4190	4.7554	1.7569		5.1359	5.4281	2.5154	3.0680	6.9982	6.7742	3.7915	2.6053	3.1458	8.7339	7.9394	7.7412
H18	2.7939	4.2270	2.1634	5.2518	1.1003	6.6512	2.1621	7.7733	2.7842	3.1114	2.5680	4.7554	4.4190	2.5176	3.0700	5.4281	5.1359		1.7569	6.7742	6.9982	3.0680	2.5154	8.7339	7.7412	7.9394	3.7915	3.1458	2.6053
H19	2.7939	4.2270	2.1634	5.2518	1.1003	6.6512	2.1621	7.7733	2.7842	2.5680	3.1114	4.4190	4.7554	3.0700	2.5176	5.1359	5.4281	1.7569		6.9982	6.7742	2.5154	3.0680	8.7339	7.9394	7.7412	3.7915	2.6053	3.1458
H20	4.2256	2.7928	5.2515	2.1615	6.6501	1.0994	7.7813	2.1631	9.1476	4.7536	4.4172	3.1109	2.5675	5.1355	5.4276	3.0680	2.5154	6.7742	6.9982		1.7561	7.9007	7.7031	2.5061	2.5296	3.0831	9.9563	9.4448	9.2789
H21	4.2256	2.7928	5.2515	2.1615	6.6501	1.0994	7.7813	2.1631	9.1476	4.4172	4.7536	2.5675	3.1109	5.4276	5.1355	2.5154	3.0680	6.9982	6.7742	1.7561		7.7031	7.9007	2.5061	3.0831	2.5296	9.9563	9.2789	9.4448
H22	4.2256	5.2515	2.7928	6.6501	2.1615	7.7813	1.0994	9.1476	2.1631	4.4172	4.7536	5.1355	5.4276	3.1109	2.5675	6.7742	6.9982	3.0680	2.5154	7.9007	7.7031		1.7561	9.9563	9.4448	9.2789	2.5061	2.5296	3.0831
H23	4.2256	5.2515	2.7928	6.6501	2.1615	7.7813	1.0994	9.1476	2.1631	4.7536	4.4172	5.4276	5.1355	2.5675	3.1109	6.9982	6.7742	2.5154	3.0680	7.7031	7.9007	1.7561		9.9563	9.2789	9.4448	2.5061	3.0831	2.5296
H24	6.0583	4.7480	7.3139	3.5143	8.6161	2.1862	9.8808	1.0961	11.1721	6.2235	6.2235	4.9038	4.9038	7.4162	7.4162	3.7915	3.7915	8.7339	8.7339	2.5061	2.5061	9.9563	9.9563		1.7707	1.7707	12.0533	11.3068	11.3068
H25	5.2892	4.2603	6.6870	2.8292	7.8184	2.1829	9.1906	1.0971	10.3592	5.4654	5.1732	4.7850	4.4484	6.8087	7.0332	3.1458	2.6053	7.7412	7.9394	2.5296	3.0831	9.4448	9.2789	1.7707		1.7693	11.3068	10.4966	10.3465
H26	5.2892	4.2603	6.6870	2.8292	7.8184	2.1829	9.1906	1.0971	10.3592	5.1732	5.4654	4.4484	4.7850	7.0332	6.8087	2.6053	3.1458	7.9394	7.7412	3.0831	2.5296	9.2789	9.4448	1.7707	1.7693		11.3068	10.3465	10.4966
H27	6.0583	7.3139	4.7480	8.6161	3.5143	9.8808	2.1862	11.1721	1.0961	6.2235	6.2235	7.4162	7.4162	4.9038	4.9038	8.7339	8.7339	3.7915	3.7915	9.9563	9.9563	2.5061	2.5061	12.0533	11.3068	11.3068		1.7707	1.7707
H28	5.2892	6.6870	4.2603	7.8184	2.8292	9.1906	2.1829	10.3592	1.0971	5.1732	5.4654	6.8087	7.0332	4.7850	4.4484	7.7412	7.9394	3.1458	2.6053	9.4448	9.2789	2.5296	3.0831	11.3068	10.4966	10.3465	1.7707		1.7693
H29	5.2892	6.6870	4.2603	7.8184	2.8292	9.1906	2.1829	10.3592	1.0971	5.4654	5.1732	7.0332	6.8087	4.4484	4.7850	7.9394	7.7412	2.6053	3.1458	9.2789	9.4448	3.0831	2.5296	11.3068	10.3465	10.4966	1.7707	1.7693

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.578	C1	C2	H12	109.258
C1	C2	H13	109.258	C1	C3	C5	113.578
C1	C3	H14	109.258	C1	C3	H15	109.258
C2	C1	C3	113.598	C2	C1	H10	109.252
C2	C1	H11	109.252	C2	C4	C6	113.625
C2	C4	H16	109.298	C2	C4	H17	109.298
C3	C1	H10	109.252	C3	C1	H11	109.252
C3	C5	C7	113.625	C3	C5	H18	109.298
C3	C5	H19	109.298	C4	C2	H12	109.253
C4	C2	H13	109.253	C4	C6	C8	113.241
C4	C6	H20	109.208	C4	C6	H21	109.208
C5	C3	H14	109.253	C5	C3	H15	109.253
C5	C7	C9	113.241	C5	C7	H22	109.208
C5	C7	H23	109.208	C6	C4	H16	109.195
C6	C4	H17	109.195	C6	C8	H24	111.483
C6	C8	H25	111.161	C6	C8	H26	111.161
C7	C5	H14	96.701	C7	C5	H15	96.701
C7	C9	H27	111.483	C7	C9	H28	111.161
C7	C9	H29	111.161	C8	C6	H20	109.461
C8	C6	H21	109.461	C9	C7	H22	109.461
C9	C7	H23	109.461	H10	C1	H11	105.954
H12	C2	H13	105.960	H14	C3	H15	105.960
H16	C4	H17	105.944	H18	C5	H19	105.944
H20	C6	H21	106.007	H22	C7	H23	106.007
H24	C8	H25	107.682	H24	C8	H26	107.682
H25	C8	H26	107.485	H27	C9	H28	107.682
H27	C9	H29	107.682	H28	C9	H29	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	-0.252
3	C	-0.252
4	C	-0.245
5	C	-0.245
6	C	-0.246
7	C	-0.246
8	C	-0.441
9	C	-0.441
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.126
19	H	0.126
20	H	0.129
21	H	0.129
22	H	0.129
23	H	0.129
24	H	0.141
25	H	0.141
26	H	0.141
27	H	0.141
28	H	0.141
29	H	0.141

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	-0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.307	0.000	0.000
y	0.000	-62.820	0.000
z	0.000	0.000	-61.928

Traceless
	x	y	z
x	2.067	0.000	0.000
y	0.000	-1.703	0.000
z	0.000	0.000	-0.364

Polar
3z²-r²	-0.727
x²-y²	2.513
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	12.591	0.000	0.000
y	0.000	18.352	0.000
z	0.000	0.000	12.926

<r²> (average value of r²) Å²

<r²>	947.342
(<r²>)^1/2	30.779

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B3LYP/6-31G*

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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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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)