CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-350.144619
Energy at 298.15K
HF Energy	-349.983697
Nuclear repulsion energy	438.750634

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 B2PLYP=FULLultrafine/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3525	4.01
2	A₁	3384	3384	35.65
3	A₁	3381	3381	0.13
4	A₁	3376	3376	0.00
5	A₁	3372	3372	0.00
6	A₁	3352	3352	1.76
7	A₁	1728	1728	2.33
8	A₁	1723	1723	0.03
9	A₁	1710	1710	0.09
10	A₁	1697	1697	0.07
11	A₁	1694	1694	0.02
12	A₁	1606	1606	0.20
13	A₁	1582	1582	0.00
14	A₁	1522	1522	0.01
15	A₁	1420	1420	0.11
16	A₁	1259	1259	1.13
17	A₁	1173	1173	0.09
18	A₁	1141	1141	0.00
19	A₁	1129	1129	0.63
20	A₁	991	991	1.28
21	A₁	516	516	0.07
22	A₁	304	304	0.09
23	A₁	251	251	0.01
24	A₁	66	66	0.02
25	A₂	3527	3527	0.00
26	A₂	3497	3497	0.00
27	A₂	3487	3487	0.00
28	A₂	3478	3478	0.00
29	A₂	1717	1717	0.00
30	A₂	1464	1464	0.00
31	A₂	1456	1456	0.00
32	A₂	1436	1436	0.00
33	A₂	1364	1364	0.00
34	A₂	1154	1154	0.00
35	A₂	999	999	0.00
36	A₂	853	853	0.00
37	A₂	789	789	0.00
38	A₂	238	238	0.00
39	A₂	157	157	0.00
40	A₂	93	93	0.00
41	A₂	58	58	0.00
42	B₁	3527	3527	9.40
43	B₁	3501	3501	26.63
44	B₁	3493	3493	1.08
45	B₁	3482	3482	0.08
46	B₁	3475	3475	0.00
47	B₁	1717	1717	5.10
48	B₁	1462	1462	0.04
49	B₁	1455	1455	0.04
50	B₁	1403	1403	0.07
51	B₁	1335	1335	0.20
52	B₁	1082	1082	0.61
53	B₁	919	919	1.12
54	B₁	810	810	2.00
55	B₁	782	782	11.42
56	B₁	238	238	0.00
57	B₁	149	149	0.00
58	B₁	115	115	0.00
59	B₁	38	38	0.00
60	B₂	3525	3525	1.79
61	B₂	3383	3383	0.00
62	B₂	3379	3379	0.00
63	B₂	3373	3373	0.00
64	B₂	3352	3352	5.06
65	B₂	1727	1727	0.13
66	B₂	1718	1718	0.06
67	B₂	1703	1703	0.16
68	B₂	1694	1694	0.42
69	B₂	1606	1606	0.25
70	B₂	1592	1592	0.29
71	B₂	1559	1559	2.14
72	B₂	1473	1473	5.06
73	B₂	1367	1367	21.02
74	B₂	1221	1221	0.94
75	B₂	1168	1168	0.00
76	B₂	1165	1165	0.01
77	B₂	1101	1101	0.02
78	B₂	995	995	2.24
79	B₂	474	474	0.08
80	B₂	413	413	0.08
81	B₂	168	168	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67399.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67399.5 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.30238	0.01124	0.01104

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
C2	0.000	1.295	-0.492
C3	0.000	-1.295	-0.492
C4	0.000	2.590	0.376
C5	0.000	-2.590	0.376
C6	0.000	3.886	-0.492
C7	0.000	-3.886	-0.492
C8	0.000	5.177	0.374
C9	0.000	-5.177	0.374
H10	0.888	0.000	1.031
H11	-0.888	0.000	1.031
H12	0.888	1.295	-1.147
H13	-0.888	1.295	-1.147
H14	-0.888	-1.295	-1.147
H15	0.888	-1.295	-1.147
H16	0.888	2.591	1.031
H17	-0.888	2.591	1.031
H18	-0.888	-2.591	1.031
H19	0.888	-2.591	1.031
H20	-0.888	3.884	-1.147
H21	0.888	3.884	-1.147
H22	0.888	-3.884	-1.147
H23	-0.888	-3.884	-1.147
H24	0.000	6.073	-0.264
H25	-0.891	5.213	1.018
H26	0.891	5.213	1.018
H27	0.000	-6.073	-0.264
H28	0.891	-5.213	1.018
H29	-0.891	-5.213	1.018

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		1.5595	1.5595	2.5903	2.5903	3.9814	3.9814	5.1769	5.1769	1.1032	1.1032	2.1877	2.1877	2.1877	2.1877	2.8159	2.8159	2.8159	2.8159	4.2656	4.2656	4.2656	4.2656	6.1065	5.3269	5.3269	6.1065	5.3269	5.3269
C2	1.5595		2.5904	1.5593	3.9814	2.5903	5.1808	3.9772	6.5299	2.1877	2.1877	1.1032	1.1032	2.8156	2.8156	2.1879	2.1879	4.2673	4.2673	2.8142	2.8142	5.2956	5.2956	4.7829	4.2918	4.2918	7.3715	6.7398	6.7398
C3	1.5595	2.5904		3.9814	1.5593	5.1808	2.5903	6.5299	3.9772	2.1877	2.1877	2.8156	2.8156	1.1032	1.1032	4.2673	4.2673	2.1879	2.1879	5.2956	5.2956	2.8142	2.8142	7.3715	6.7398	6.7398	4.7829	4.2918	4.2918
C4	2.5903	1.5593	3.9814		5.1806	1.5594	6.5338	2.5866	7.7672	2.8155	2.8155	2.1876	2.1876	4.2669	4.2669	1.1032	1.1032	5.2973	5.2973	2.1868	2.1868	6.7103	6.7103	3.5409	2.8428	2.8428	8.6867	7.8797	7.8797
C5	2.5903	3.9814	1.5593	5.1806		6.5338	1.5594	7.7672	2.5866	2.8155	2.8155	4.2669	4.2669	2.1876	2.1876	5.2973	5.2973	1.1032	1.1032	6.7103	6.7103	2.1868	2.1868	8.6867	7.8797	7.8797	3.5409	2.8428	2.8428
C6	3.9814	2.5903	5.1808	1.5594	6.5338		7.7711	1.5549	9.1038	4.2668	4.2668	2.8154	2.8154	5.2970	5.2970	2.1873	2.1873	6.7121	6.7121	1.1031	1.1031	7.8477	7.8477	2.1990	2.1989	2.1989	9.9609	9.2655	9.2655
C7	3.9814	5.1808	2.5903	6.5338	1.5594	7.7711		9.1038	1.5549	4.2668	4.2668	5.2970	5.2970	2.8154	2.8154	6.7121	6.7121	2.1873	2.1873	7.8477	7.8477	1.1031	1.1031	9.9609	9.2655	9.2655	2.1990	2.1989	2.1989
C8	5.1769	3.9772	6.5299	2.5866	7.7672	1.5549	9.1038		10.3539	5.2935	5.2935	4.2625	4.2625	6.7075	6.7075	2.8121	2.8121	7.8459	7.8459	2.1844	2.1844	9.2307	9.2307	1.1000	1.0999	1.0999	11.2678	10.4474	10.4474
C9	5.1769	6.5299	3.9772	7.7672	2.5866	9.1038	1.5549	10.3539		5.2935	5.2935	6.7075	6.7075	4.2625	4.2625	7.8459	7.8459	2.8121	2.8121	9.2307	9.2307	2.1844	2.1844	11.2678	10.4474	10.4474	1.1000	1.0999	1.0999
H10	1.1032	2.1877	2.1877	2.8155	2.8155	4.2668	4.2668	5.2935	5.2935		1.7759	2.5338	3.0942	3.0942	2.5338	2.5909	3.1411	3.1411	2.5909	4.7941	4.4531	4.4531	4.7941	6.2725	5.5077	5.2125	6.2725	5.2125	5.5077
H11	1.1032	2.1877	2.1877	2.8155	2.8155	4.2668	4.2668	5.2935	5.2935	1.7759		3.0942	2.5338	2.5338	3.0942	3.1411	2.5909	2.5909	3.1411	4.4531	4.7941	4.7941	4.4531	6.2725	5.2125	5.5077	6.2725	5.5077	5.2125
H12	2.1877	1.1032	2.8156	2.1876	4.2669	2.8154	5.2970	4.2625	6.7075	2.5338	3.0942		1.7759	3.1408	2.5905	2.5340	3.0943	4.7957	4.4547	3.1395	2.5890	5.1795	5.4755	4.9388	4.8162	4.4757	7.4736	6.8584	7.0853
H13	2.1877	1.1032	2.8156	2.1876	4.2669	2.8154	5.2970	4.2625	6.7075	3.0942	2.5338	1.7759		2.5905	3.1408	3.0943	2.5340	4.4547	4.7957	2.5890	3.1395	5.4755	5.1795	4.9388	4.4757	4.8162	7.4736	7.0853	6.8584
H14	2.1877	2.8156	1.1032	4.2669	2.1876	5.2970	2.8154	6.7075	4.2625	3.0942	2.5338	3.1408	2.5905		1.7759	4.7957	4.4547	2.5340	3.0943	5.1795	5.4755	3.1395	2.5890	7.4736	6.8584	7.0853	4.9388	4.8162	4.4757
H15	2.1877	2.8156	1.1032	4.2669	2.1876	5.2970	2.8154	6.7075	4.2625	2.5338	3.0942	2.5905	3.1408	1.7759		4.4547	4.7957	3.0943	2.5340	5.4755	5.1795	2.5890	3.1395	7.4736	7.0853	6.8584	4.9388	4.4757	4.8162
H16	2.8159	2.1879	4.2673	1.1032	5.2973	2.1873	6.7121	2.8121	7.8459	2.5909	3.1411	2.5340	3.0943	4.7957	4.4547		1.7758	5.4776	5.1817	3.0933	2.5328	6.8315	7.0585	3.8197	3.1682	2.6217	8.8048	7.8034	8.0035
H17	2.8159	2.1879	4.2673	1.1032	5.2973	2.1873	6.7121	2.8121	7.8459	3.1411	2.5909	3.0943	2.5340	4.4547	4.7957	1.7758		5.1817	5.4776	2.5328	3.0933	7.0585	6.8315	3.8197	2.6217	3.1682	8.8048	8.0035	7.8034
H18	2.8159	4.2673	2.1879	5.2973	1.1032	6.7121	2.1873	7.8459	2.8121	3.1411	2.5909	4.7957	4.4547	2.5340	3.0943	5.4776	5.1817		1.7758	6.8315	7.0585	3.0933	2.5328	8.8048	7.8034	8.0035	3.8197	3.1682	2.6217
H19	2.8159	4.2673	2.1879	5.2973	1.1032	6.7121	2.1873	7.8459	2.8121	2.5909	3.1411	4.4547	4.7957	3.0943	2.5340	5.1817	5.4776	1.7758		7.0585	6.8315	2.5328	3.0933	8.8048	8.0035	7.8034	3.8197	2.6217	3.1682
H20	4.2656	2.8142	5.2956	2.1868	6.7103	1.1031	7.8477	2.1844	9.2307	4.7941	4.4531	3.1395	2.5890	5.1795	5.4755	3.0933	2.5328	6.8315	7.0585		1.7756	7.9689	7.7686	2.5211	2.5398	3.1007	10.0354	9.5185	9.3508
H21	4.2656	2.8142	5.2956	2.1868	6.7103	1.1031	7.8477	2.1844	9.2307	4.4531	4.7941	2.5890	3.1395	5.4755	5.1795	2.5328	3.0933	7.0585	6.8315	1.7756		7.7686	7.9689	2.5211	3.1007	2.5398	10.0354	9.3508	9.5185
H22	4.2656	5.2956	2.8142	6.7103	2.1868	7.8477	1.1031	9.2307	2.1844	4.4531	4.7941	5.1795	5.4755	3.1395	2.5890	6.8315	7.0585	3.0933	2.5328	7.9689	7.7686		1.7756	10.0354	9.5185	9.3508	2.5211	2.5398	3.1007
H23	4.2656	5.2956	2.8142	6.7103	2.1868	7.8477	1.1031	9.2307	2.1844	4.7941	4.4531	5.4755	5.1795	2.5890	3.1395	7.0585	6.8315	2.5328	3.0933	7.7686	7.9689	1.7756		10.0354	9.3508	9.5185	2.5211	3.1007	2.5398
H24	6.1065	4.7829	7.3715	3.5409	8.6867	2.1990	9.9609	1.1000	11.2678	6.2725	6.2725	4.9388	4.9388	7.4736	7.4736	3.8197	3.8197	8.8048	8.8048	2.5211	2.5211	10.0354	10.0354		1.7828	1.7828	12.1455	11.3928	11.3928
H25	5.3269	4.2918	6.7398	2.8428	7.8797	2.1989	9.2655	1.0999	10.4474	5.5077	5.2125	4.8162	4.4757	6.8584	7.0853	3.1682	2.6217	7.8034	8.0035	2.5398	3.1007	9.5185	9.3508	1.7828		1.7817	11.3928	10.5762	10.4250
H26	5.3269	4.2918	6.7398	2.8428	7.8797	2.1989	9.2655	1.0999	10.4474	5.2125	5.5077	4.4757	4.8162	7.0853	6.8584	2.6217	3.1682	8.0035	7.8034	3.1007	2.5398	9.3508	9.5185	1.7828	1.7817		11.3928	10.4250	10.5762
H27	6.1065	7.3715	4.7829	8.6867	3.5409	9.9609	2.1990	11.2678	1.1000	6.2725	6.2725	7.4736	7.4736	4.9388	4.9388	8.8048	8.8048	3.8197	3.8197	10.0354	10.0354	2.5211	2.5211	12.1455	11.3928	11.3928		1.7828	1.7828
H28	5.3269	6.7398	4.2918	7.8797	2.8428	9.2655	2.1989	10.4474	1.0999	5.2125	5.5077	6.8584	7.0853	4.8162	4.4757	7.8034	8.0035	3.1682	2.6217	9.5185	9.3508	2.5398	3.1007	11.3928	10.5762	10.4250	1.7828		1.7817
H29	5.3269	6.7398	4.2918	7.8797	2.8428	9.2655	2.1989	10.4474	1.0999	5.5077	5.2125	7.0853	6.8584	4.4757	4.8162	8.0035	7.8034	2.6217	3.1682	9.3508	9.5185	3.1007	2.5398	11.3928	10.4250	10.5762	1.7828	1.7817

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.311	C1	C2	H12	109.301
C1	C2	H13	109.301	C1	C3	C5	112.311
C1	C3	H14	109.301	C1	C3	H15	109.301
C2	C1	C3	112.313	C2	C1	H10	109.298
C2	C1	H11	109.298	C2	C4	C6	112.316
C2	C4	H16	109.325	C2	C4	H17	109.325
C3	C1	H10	109.298	C3	C1	H11	109.298
C3	C5	C7	112.316	C3	C5	H18	109.325
C3	C5	H19	109.325	C4	C2	H12	109.297
C4	C2	H13	109.297	C4	C6	C8	112.313
C4	C6	H20	109.240	C4	C6	H21	109.240
C5	C3	H14	109.297	C5	C3	H15	109.297
C5	C7	C9	112.313	C5	C7	H22	109.240
C5	C7	H23	109.240	C6	C4	H16	109.272
C6	C4	H17	109.272	C6	C8	H24	110.678
C6	C8	H25	110.673	C6	C8	H26	110.673
C7	C5	H14	95.970	C7	C5	H15	95.970
C7	C9	H27	110.678	C7	C9	H28	110.673
C7	C9	H29	110.673	C8	C6	H20	109.360
C8	C6	H21	109.360	C9	C7	H22	109.360
C9	C7	H23	109.360	H10	C1	H11	107.203
H12	C2	H13	107.200	H14	C3	H15	107.200
H16	C4	H17	107.199	H18	C5	H19	107.199
H20	C6	H21	107.193	H22	C7	H23	107.193
H24	C8	H25	108.271	H24	C8	H26	108.271
H25	C8	H26	108.180	H27	C9	H28	108.271
H27	C9	H29	108.271	H28	C9	H29	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)