CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-354.967766
Energy at 298.15K	-354.989341
HF Energy	-354.967766
Nuclear repulsion energy	444.872201

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2988	59.80
2	A₁	3032	2919	61.23
3	A₁	3027	2914	207.58
4	A₁	3019	2906	4.30
5	A₁	3010	2898	0.74
6	A₁	3008	2895	1.40
7	A₁	1524	1467	21.03
8	A₁	1516	1460	0.22
9	A₁	1503	1447	0.00
10	A₁	1496	1440	0.00
11	A₁	1492	1436	0.00
12	A₁	1421	1368	4.03
13	A₁	1414	1361	0.60
14	A₁	1373	1322	0.01
15	A₁	1290	1241	0.01
16	A₁	1162	1119	0.78
17	A₁	1086	1046	0.64
18	A₁	1052	1013	0.39
19	A₁	1031	992	0.29
20	A₁	904	870	1.25
21	A₁	497	478	0.02
22	A₁	290	279	0.01
23	A₁	242	233	0.00
24	A₁	61	59	0.00
25	A₂	3100	2984	0.00
26	A₂	3066	2951	0.00
27	A₂	3045	2932	0.00
28	A₂	3029	2916	0.00
29	A₂	1512	1456	0.00
30	A₂	1356	1306	0.00
31	A₂	1337	1288	0.00
32	A₂	1316	1267	0.00
33	A₂	1232	1186	0.00
34	A₂	1053	1014	0.00
35	A₂	913	879	0.00
36	A₂	779	750	0.00
37	A₂	731	703	0.00
38	A₂	243	234	0.00
39	A₂	163	157	0.00
40	A₂	103	99	0.00
41	A₂	68	66	0.00
42	B₁	3100	2984	163.08
43	B₁	3074	2960	174.11
44	B₁	3056	2942	3.36
45	B₁	3036	2922	0.05
46	B₁	3027	2914	0.03
47	B₁	1512	1456	19.02
48	B₁	1353	1302	0.16
49	B₁	1342	1292	0.90
50	B₁	1276	1228	0.01
51	B₁	1205	1160	0.07
52	B₁	988	951	0.51
53	B₁	839	808	1.02
54	B₁	743	715	1.82
55	B₁	730	703	7.68
56	B₁	243	234	0.00
57	B₁	160	154	0.00
58	B₁	119	114	0.00
59	B₁	45	44	0.00
60	B₂	3104	2988	38.35
61	B₂	3031	2918	57.14
62	B₂	3024	2911	0.08
63	B₂	3012	2900	0.17
64	B₂	3007	2895	0.00
65	B₂	1521	1465	1.56
66	B₂	1510	1454	1.44
67	B₂	1497	1442	0.52
68	B₂	1492	1436	0.00
69	B₂	1421	1368	3.53
70	B₂	1413	1361	1.03
71	B₂	1401	1349	0.56
72	B₂	1334	1284	0.75
73	B₂	1244	1198	0.16
74	B₂	1114	1072	6.91
75	B₂	1083	1043	0.03
76	B₂	1076	1036	0.00
77	B₂	1011	974	0.09
78	B₂	907	873	3.08
79	B₂	457	440	0.10
80	B₂	396	382	0.03
81	B₂	159	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60329.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 58079.4 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 B3PW91/6-311G*

A	B	C
0.31316	0.01155	0.01135

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.278	-0.478
C3	0.000	-1.278	-0.478
C4	0.000	2.555	0.358
C5	0.000	-2.555	0.358
C6	0.000	3.834	-0.476
C7	0.000	-3.834	-0.476
C8	0.000	5.103	0.369
C9	0.000	-5.103	0.369
H10	0.876	0.000	1.021
H11	-0.876	0.000	1.021
H12	0.876	1.278	-1.141
H13	-0.876	1.278	-1.141
H14	-0.876	-1.278	-1.141
H15	0.876	-1.278	-1.141
H16	0.876	2.555	1.022
H17	-0.876	2.555	1.022
H18	-0.876	-2.555	1.022
H19	0.876	-2.555	1.022
H20	-0.875	3.834	-1.138
H21	0.875	3.834	-1.138
H22	0.875	-3.834	-1.138
H23	-0.875	-3.834	-1.138
H24	0.000	6.002	-0.254
H25	-0.882	5.151	1.016
H26	0.882	5.151	1.016
H27	0.000	-6.002	-0.254
H28	0.882	-5.151	1.016
H29	-0.882	-5.151	1.016

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		1.5267	1.5267	2.5546	2.5546	3.9231	3.9231	5.1030	5.1030	1.0986	1.0986	2.1557	2.1557	2.1557	2.1557	2.7815	2.7815	2.7815	2.7815	4.2073	4.2073	4.2073	4.2073	6.0334	5.2674	5.2674	6.0334	5.2674	5.2674
C2	1.5267		2.5552	1.5266	3.9224	2.5560	5.1112	3.9181	6.4366	2.1556	2.1556	1.0986	1.0986	2.7817	2.7817	2.1561	2.1561	4.2079	4.2079	2.7814	2.7814	5.2277	5.2277	4.7300	4.2443	4.2443	7.2833	6.6587	6.6587
C3	1.5267	2.5552		3.9224	1.5266	5.1112	2.5560	6.4366	3.9181	2.1556	2.1556	2.7817	2.7817	1.0986	1.0986	4.2079	4.2079	2.1561	2.1561	5.2277	5.2277	2.7814	2.7814	7.2833	6.6587	6.6587	4.7300	4.2443	4.2443
C4	2.5546	1.5266	3.9224		5.1092	1.5269	6.4424	2.5484	7.6576	2.7806	2.7806	2.1555	2.1555	4.2076	4.2076	1.0987	1.0987	5.2265	5.2265	2.1545	2.1545	6.6195	6.6195	3.5017	2.8200	2.8200	8.5788	7.7838	7.7838
C5	2.5546	3.9224	1.5266	5.1092		6.4424	1.5269	7.6576	2.5484	2.7806	2.7806	4.2076	4.2076	2.1555	2.1555	5.2265	5.2265	1.0987	1.0987	6.6195	6.6195	2.1545	2.1545	8.5788	7.7838	7.7838	3.5017	2.8200	2.8200
C6	3.9231	2.5560	5.1112	1.5269	6.4424		7.6671	1.5248	8.9764	4.2075	4.2075	2.7824	2.7824	5.2285	5.2285	2.1550	2.1550	6.6200	6.6200	1.0977	1.0977	7.7456	7.7456	2.1800	2.1769	2.1769	9.8383	9.1503	9.1503
C7	3.9231	5.1112	2.5560	6.4424	1.5269	7.6671		8.9764	1.5248	4.2075	4.2075	5.2285	5.2285	2.7824	2.7824	6.6200	6.6200	2.1550	2.1550	7.7456	7.7456	1.0977	1.0977	9.8383	9.1503	9.1503	2.1800	2.1769	2.1769
C8	5.1030	3.9181	6.4366	2.5484	7.6576	1.5248	8.9764		10.2060	5.2185	5.2185	4.2047	4.2047	6.6155	6.6155	2.7722	2.7722	7.7356	7.7356	2.1560	2.1560	9.1052	9.1052	1.0941	1.0951	1.0951	11.1228	10.3123	10.3123
C9	5.1030	6.4366	3.9181	7.6576	2.5484	8.9764	1.5248	10.2060		5.2185	5.2185	6.6155	6.6155	4.2047	4.2047	7.7356	7.7356	2.7722	2.7722	9.1052	9.1052	2.1560	2.1560	11.1228	10.3123	10.3123	1.0941	1.0951	1.0951
H10	1.0986	2.1556	2.1556	2.7806	2.7806	4.2075	4.2075	5.2185	5.2185		1.7517	2.5115	3.0621	3.0621	2.5115	2.5551	3.0979	3.0979	2.5551	4.7356	4.3999	4.3999	4.7356	6.1984	5.4428	5.1511	6.1984	5.1511	5.4428
H11	1.0986	2.1556	2.1556	2.7806	2.7806	4.2075	4.2075	5.2185	5.2185	1.7517		3.0621	2.5115	2.5115	3.0621	3.0979	2.5551	2.5551	3.0979	4.3999	4.7356	4.7356	4.3999	6.1984	5.1511	5.4428	6.1984	5.4428	5.1511
H12	2.1557	1.0986	2.7817	2.1555	4.2076	2.7824	5.2285	4.2047	6.6155	2.5115	3.0621		1.7519	3.0986	2.5558	2.5120	3.0625	4.7370	4.4012	3.0984	2.5559	5.1118	5.4034	4.8861	4.7693	4.4334	7.3862	6.7813	7.0055
H13	2.1557	1.0986	2.7817	2.1555	4.2076	2.7824	5.2285	4.2047	6.6155	3.0621	2.5115	1.7519		2.5558	3.0986	3.0625	2.5120	4.4012	4.7370	2.5559	3.0984	5.4034	5.1118	4.8861	4.4334	4.7693	7.3862	7.0055	6.7813
H14	2.1557	2.7817	1.0986	4.2076	2.1555	5.2285	2.7824	6.6155	4.2047	3.0621	2.5115	3.0986	2.5558		1.7519	4.7370	4.4012	2.5120	3.0625	5.1118	5.4034	3.0984	2.5559	7.3862	6.7813	7.0055	4.8861	4.7693	4.4334
H15	2.1557	2.7817	1.0986	4.2076	2.1555	5.2285	2.7824	6.6155	4.2047	2.5115	3.0621	2.5558	3.0986	1.7519		4.4012	4.7370	3.0625	2.5120	5.4034	5.1118	2.5559	3.0984	7.3862	7.0055	6.7813	4.8861	4.4334	4.7693
H16	2.7815	2.1561	4.2079	1.0987	5.2265	2.1550	6.6200	2.7722	7.7356	2.5551	3.0979	2.5120	3.0625	4.7370	4.4012		1.7517	5.4021	5.1102	3.0605	2.5099	6.7441	6.9678	3.7786	3.1353	2.5960	8.6962	7.7062	7.9042
H17	2.7815	2.1561	4.2079	1.0987	5.2265	2.1550	6.6200	2.7722	7.7356	3.0979	2.5551	3.0625	2.5120	4.4012	4.7370	1.7517		5.1102	5.4021	2.5099	3.0605	6.9678	6.7441	3.7786	2.5960	3.1353	8.6962	7.9042	7.7062
H18	2.7815	4.2079	2.1561	5.2265	1.0987	6.6200	2.1550	7.7356	2.7722	3.0979	2.5551	4.7370	4.4012	2.5120	3.0625	5.4021	5.1102		1.7517	6.7441	6.9678	3.0605	2.5099	8.6962	7.7062	7.9042	3.7786	3.1353	2.5960
H19	2.7815	4.2079	2.1561	5.2265	1.0987	6.6200	2.1550	7.7356	2.7722	2.5551	3.0979	4.4012	4.7370	3.0625	2.5120	5.1102	5.4021	1.7517		6.9678	6.7441	2.5099	3.0605	8.6962	7.9042	7.7062	3.7786	2.5960	3.1353
H20	4.2073	2.7814	5.2277	2.1545	6.6195	1.0977	7.7456	2.1560	9.1052	4.7356	4.3999	3.0984	2.5559	5.1118	5.4034	3.0605	2.5099	6.7441	6.9678		1.7508	7.8650	7.6677	2.4999	2.5248	3.0763	9.9145	9.4052	9.2395
H21	4.2073	2.7814	5.2277	2.1545	6.6195	1.0977	7.7456	2.1560	9.1052	4.3999	4.7356	2.5559	3.0984	5.4034	5.1118	2.5099	3.0605	6.9678	6.7441	1.7508		7.6677	7.8650	2.4999	3.0763	2.5248	9.9145	9.2395	9.4052
H22	4.2073	5.2277	2.7814	6.6195	2.1545	7.7456	1.0977	9.1052	2.1560	4.3999	4.7356	5.1118	5.4034	3.0984	2.5559	6.7441	6.9678	3.0605	2.5099	7.8650	7.6677		1.7508	9.9145	9.4052	9.2395	2.4999	2.5248	3.0763
H23	4.2073	5.2277	2.7814	6.6195	2.1545	7.7456	1.0977	9.1052	2.1560	4.7356	4.3999	5.4034	5.1118	2.5559	3.0984	6.9678	6.7441	2.5099	3.0605	7.6677	7.8650	1.7508		9.9145	9.2395	9.4052	2.4999	3.0763	2.5248
H24	6.0334	4.7300	7.2833	3.5017	8.5788	2.1800	9.8383	1.0941	11.1228	6.1984	6.1984	4.8861	4.8861	7.3862	7.3862	3.7786	3.7786	8.6962	8.6962	2.4999	2.4999	9.9145	9.9145		1.7652	1.7652	12.0046	11.2600	11.2600
H25	5.2674	4.2443	6.6587	2.8200	7.7838	2.1769	9.1503	1.0951	10.3123	5.4428	5.1511	4.7693	4.4334	6.7813	7.0055	3.1353	2.5960	7.7062	7.9042	2.5248	3.0763	9.4052	9.2395	1.7652		1.7645	11.2600	10.4522	10.3022
H26	5.2674	4.2443	6.6587	2.8200	7.7838	2.1769	9.1503	1.0951	10.3123	5.1511	5.4428	4.4334	4.7693	7.0055	6.7813	2.5960	3.1353	7.9042	7.7062	3.0763	2.5248	9.2395	9.4052	1.7652	1.7645		11.2600	10.3022	10.4522
H27	6.0334	7.2833	4.7300	8.5788	3.5017	9.8383	2.1800	11.1228	1.0941	6.1984	6.1984	7.3862	7.3862	4.8861	4.8861	8.6962	8.6962	3.7786	3.7786	9.9145	9.9145	2.4999	2.4999	12.0046	11.2600	11.2600		1.7652	1.7652
H28	5.2674	6.6587	4.2443	7.7838	2.8200	9.1503	2.1769	10.3123	1.0951	5.1511	5.4428	6.7813	7.0055	4.7693	4.4334	7.7062	7.9042	3.1353	2.5960	9.4052	9.2395	2.5248	3.0763	11.2600	10.4522	10.3022	1.7652		1.7645
H29	5.2674	6.6587	4.2443	7.7838	2.8200	9.1503	2.1769	10.3123	1.0951	5.4428	5.1511	7.0055	6.7813	4.4334	4.7693	7.9042	7.7062	2.5960	3.1353	9.2395	9.4052	3.0763	2.5248	11.2600	10.3022	10.4522	1.7652	1.7645

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.580	C1	C2	H12	109.308
C1	C2	H13	109.308	C1	C3	C5	113.580
C1	C3	H14	109.308	C1	C3	H15	109.308
C2	C1	C3	113.616	C2	C1	H10	109.297
C2	C1	H11	109.297	C2	C4	C6	113.664
C2	C4	H16	109.344	C2	C4	H17	109.344
C3	C1	H10	109.297	C3	C1	H11	109.297
C3	C5	C7	113.664	C3	C5	H18	109.344
C3	C5	H19	109.344	C4	C2	H12	109.301
C4	C2	H13	109.301	C4	C6	C8	113.252
C4	C6	H20	109.255	C4	C6	H21	109.255
C5	C3	H14	109.301	C5	C3	H15	109.301
C5	C7	C9	113.252	C5	C7	H22	109.255
C5	C7	H23	109.255	C6	C4	H16	109.234
C6	C4	H17	109.234	C6	C8	H24	111.641
C6	C8	H25	111.334	C6	C8	H26	111.334
C7	C5	H14	96.667	C7	C5	H15	96.667
C7	C9	H27	111.641	C7	C9	H28	111.334
C7	C9	H29	111.334	C8	C6	H20	109.514
C8	C6	H21	109.514	C9	C7	H22	109.514
C9	C7	H23	109.514	H10	C1	H11	105.736
H12	C2	H13	105.746	H14	C3	H15	105.746
H16	C4	H17	105.715	H18	C5	H19	105.715
H20	C6	H21	105.779	H22	C7	H23	105.779
H24	C8	H25	107.481	H24	C8	H26	107.481
H25	C8	H26	107.347	H27	C9	H28	107.481
H27	C9	H29	107.481	H28	C9	H29	107.347

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	C	-0.423
3	C	-0.423
4	C	-0.422
5	C	-0.422
6	C	-0.429
7	C	-0.429
8	C	-0.650
9	C	-0.650
10	H	0.212
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.211
17	H	0.211
18	H	0.211
19	H	0.211
20	H	0.212
21	H	0.212
22	H	0.212
23	H	0.212
24	H	0.220
25	H	0.216
26	H	0.216
27	H	0.220
28	H	0.216
29	H	0.216

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	-0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.544	0.000	0.000
y	0.000	-63.660	0.000
z	0.000	0.000	-62.751

Traceless
	x	y	z
x	2.662	0.000	0.000
y	0.000	-2.012	0.000
z	0.000	0.000	-0.650

Polar
3z²-r²	-1.299
x²-y²	3.116
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	13.262	0.000	0.000
y	0.000	19.580	0.000
z	0.000	0.000	14.073

<r²> (average value of r²) Å²

<r²>	939.454
(<r²>)^1/2	30.651

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B3PW91/6-311G*

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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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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)