CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-354.674859
Energy at 298.15K	-354.696496
HF Energy	-354.211139
Nuclear repulsion energy	444.583899

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3123	60.44
2	A₁	3052	3052	44.41
3	A₁	3047	3047	203.35
4	A₁	3039	3039	14.37
5	A₁	3031	3031	0.92
6	A₁	3028	3028	1.66
7	A₁	1546	1546	17.34
8	A₁	1538	1538	0.38
9	A₁	1526	1526	0.05
10	A₁	1518	1518	0.00
11	A₁	1515	1515	0.00
12	A₁	1443	1443	4.01
13	A₁	1428	1428	0.54
14	A₁	1389	1389	0.05
15	A₁	1305	1305	0.00
16	A₁	1170	1170	0.66
17	A₁	1089	1089	0.57
18	A₁	1053	1053	0.37
19	A₁	1036	1036	0.21
20	A₁	909	909	0.91
21	A₁	503	503	0.01
22	A₁	295	295	0.01
23	A₁	243	243	0.00
24	A₁	63	63	0.00
25	A₂	3121	3121	0.00
26	A₂	3088	3088	0.00
27	A₂	3068	3068	0.00
28	A₂	3052	3052	0.00
29	A₂	1535	1535	0.00
30	A₂	1370	1370	0.00
31	A₂	1351	1351	0.00
32	A₂	1332	1332	0.00
33	A₂	1251	1251	0.00
34	A₂	1064	1064	0.00
35	A₂	924	924	0.00
36	A₂	789	789	0.00
37	A₂	735	735	0.00
38	A₂	248	248	0.00
39	A₂	160	160	0.00
40	A₂	103	103	0.00
41	A₂	62	62	0.00
42	B₁	3121	3121	165.07
43	B₁	3096	3096	173.63
44	B₁	3078	3078	2.25
45	B₁	3058	3058	0.15
46	B₁	3050	3050	0.06
47	B₁	1535	1535	17.38
48	B₁	1366	1366	0.11
49	B₁	1357	1357	1.03
50	B₁	1293	1293	0.05
51	B₁	1225	1225	0.02
52	B₁	999	999	0.35
53	B₁	850	850	0.71
54	B₁	751	751	1.34
55	B₁	731	731	6.02
56	B₁	247	247	0.00
57	B₁	158	158	0.00
58	B₁	114	114	0.00
59	B₁	44	44	0.00
60	B₂	3123	3123	38.06
61	B₂	3052	3052	54.66
62	B₂	3045	3045	0.00
63	B₂	3033	3033	0.15
64	B₂	3028	3028	0.00
65	B₂	1544	1544	1.20
66	B₂	1532	1532	1.50
67	B₂	1520	1520	0.60
68	B₂	1514	1514	0.01
69	B₂	1443	1443	3.11
70	B₂	1427	1427	0.43
71	B₂	1417	1417	0.88
72	B₂	1349	1349	0.81
73	B₂	1258	1258	0.24
74	B₂	1124	1124	6.03
75	B₂	1086	1086	0.02
76	B₂	1079	1079	0.01
77	B₂	1011	1011	0.09
78	B₂	914	914	2.45
79	B₂	461	461	0.10
80	B₂	402	402	0.05
81	B₂	162	162	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60866.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 60866.0 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=FULL/6-311G*

A	B	C
0.31258	0.01153	0.01133

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.279	-0.480
C3	0.000	-1.279	-0.480
C4	0.000	2.557	0.360
C5	0.000	-2.557	0.360
C6	0.000	3.837	-0.478
C7	0.000	-3.837	-0.478
C8	0.000	5.108	0.371
C9	0.000	-5.108	0.371
H10	0.876	0.000	1.019
H11	-0.876	0.000	1.019
H12	0.876	1.279	-1.140
H13	-0.876	1.279	-1.140
H14	-0.876	-1.279	-1.140
H15	0.876	-1.279	-1.140
H16	0.876	2.558	1.019
H17	-0.876	2.558	1.019
H18	-0.876	-2.558	1.019
H19	0.876	-2.558	1.019
H20	-0.876	3.837	-1.136
H21	0.876	3.837	-1.136
H22	0.876	-3.837	-1.136
H23	-0.876	-3.837	-1.136
H24	0.000	6.006	-0.251
H25	-0.882	5.152	1.015
H26	0.882	5.152	1.015
H27	0.000	-6.006	-0.251
H28	0.882	-5.152	1.015
H29	-0.882	-5.152	1.015

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		1.5297	1.5297	2.5574	2.5574	3.9276	3.9276	5.1084	5.1084	1.0966	1.0966	2.1564	2.1564	2.1564	2.1564	2.7830	2.7830	2.7830	2.7830	4.2103	4.2103	4.2103	4.2103	6.0373	5.2677	5.2677	6.0373	5.2677	5.2677
C2	1.5297		2.5578	1.5295	3.9271	2.5584	5.1162	3.9229	6.4437	2.1563	2.1563	1.0966	1.0966	2.7831	2.7831	2.1566	2.1566	4.2113	4.2113	2.7823	2.7823	5.2316	5.2316	4.7331	4.2442	4.2442	7.2889	6.6609	6.6609
C3	1.5297	2.5578		3.9271	1.5295	5.1162	2.5584	6.4437	3.9229	2.1563	2.1563	2.7831	2.7831	1.0966	1.0966	4.2113	4.2113	2.1566	2.1566	5.2316	5.2316	2.7823	2.7823	7.2889	6.6609	6.6609	4.7331	4.2442	4.2442
C4	2.5574	1.5295	3.9271		5.1147	1.5296	6.4493	2.5511	7.6658	2.7825	2.7825	2.1562	2.1562	4.2111	4.2111	1.0967	1.0967	5.2313	5.2313	2.1546	2.1546	6.6251	6.6251	3.5027	2.8175	2.8175	8.5855	7.7871	7.7871
C5	2.5574	3.9271	1.5295	5.1147		6.4493	1.5296	7.6658	2.5511	2.7825	2.7825	4.2111	4.2111	2.1562	2.1562	5.2313	5.2313	1.0967	1.0967	6.6251	6.6251	2.1546	2.1546	8.5855	7.7871	7.7871	3.5027	2.8175	2.8175
C6	3.9276	2.5584	5.1162	1.5296	6.4493		7.6746	1.5285	8.9859	4.2110	4.2110	2.7838	2.7838	5.2328	5.2328	2.1557	2.1557	6.6261	6.6261	1.0956	1.0956	7.7521	7.7521	2.1810	2.1761	2.1761	9.8463	9.1548	9.1548
C7	3.9276	5.1162	2.5584	6.4493	1.5296	7.6746		8.9859	1.5285	4.2110	4.2110	5.2328	5.2328	2.7838	2.7838	6.6261	6.6261	2.1557	2.1557	7.7521	7.7521	1.0956	1.0956	9.8463	9.1548	9.1548	2.1810	2.1761	2.1761
C8	5.1084	3.9229	6.4437	2.5511	7.6658	1.5285	8.9859		10.2168	5.2233	5.2233	4.2087	4.2087	6.6218	6.6218	2.7738	2.7738	7.7432	7.7432	2.1576	2.1576	9.1137	9.1137	1.0922	1.0930	1.0930	11.1322	10.3181	10.3181
C9	5.1084	6.4437	3.9229	7.6658	2.5511	8.9859	1.5285	10.2168		5.2233	5.2233	6.6218	6.6218	4.2087	4.2087	7.7432	7.7432	2.7738	2.7738	9.1137	9.1137	2.1576	2.1576	11.1322	10.3181	10.3181	1.0922	1.0930	1.0930
H10	1.0966	2.1563	2.1563	2.7825	2.7825	4.2110	4.2110	5.2233	5.2233		1.7521	2.5090	3.0602	3.0602	2.5090	2.5577	3.1003	3.1003	2.5577	4.7367	4.4009	4.4009	4.7367	6.2013	5.4434	5.1518	6.2013	5.1518	5.4434
H11	1.0966	2.1563	2.1563	2.7825	2.7825	4.2110	4.2110	5.2233	5.2233	1.7521		3.0602	2.5090	2.5090	3.0602	3.1003	2.5577	2.5577	3.1003	4.4009	4.7367	4.7367	4.4009	6.2013	5.1518	5.4434	6.2013	5.4434	5.1518
H12	2.1564	1.0966	2.7831	2.1562	4.2111	2.7838	5.2328	4.2087	6.6218	2.5090	3.0602		1.7522	3.1007	2.5581	2.5092	3.0604	4.7383	4.4025	3.1002	2.5579	5.1160	5.4076	4.8893	4.7678	4.4319	7.3916	6.7823	7.0064
H13	2.1564	1.0966	2.7831	2.1562	4.2111	2.7838	5.2328	4.2087	6.6218	3.0602	2.5090	1.7522		2.5581	3.1007	3.0604	2.5092	4.4025	4.7383	2.5579	3.1002	5.4076	5.1160	4.8893	4.4319	4.7678	7.3916	7.0064	6.7823
H14	2.1564	2.7831	1.0966	4.2111	2.1562	5.2328	2.7838	6.6218	4.2087	3.0602	2.5090	3.1007	2.5581		1.7522	4.7383	4.4025	2.5092	3.0604	5.1160	5.4076	3.1002	2.5579	7.3916	6.7823	7.0064	4.8893	4.7678	4.4319
H15	2.1564	2.7831	1.0966	4.2111	2.1562	5.2328	2.7838	6.6218	4.2087	2.5090	3.0602	2.5581	3.1007	1.7522		4.4025	4.7383	3.0604	2.5092	5.4076	5.1160	2.5579	3.1002	7.3916	7.0064	6.7823	4.8893	4.4319	4.7678
H16	2.7830	2.1566	4.2113	1.0967	5.2313	2.1557	6.6261	2.7738	7.7432	2.5577	3.1003	2.5092	3.0604	4.7383	4.4025		1.7521	5.4071	5.1154	3.0582	2.5069	6.7483	6.9719	3.7782	3.1335	2.5941	8.7020	7.7095	7.9073
H17	2.7830	2.1566	4.2113	1.0967	5.2313	2.1557	6.6261	2.7738	7.7432	3.1003	2.5577	3.0604	2.5092	4.4025	4.7383	1.7521		5.1154	5.4071	2.5069	3.0582	6.9719	6.7483	3.7782	2.5941	3.1335	8.7020	7.9073	7.7095
H18	2.7830	4.2113	2.1566	5.2313	1.0967	6.6261	2.1557	7.7432	2.7738	3.1003	2.5577	4.7383	4.4025	2.5092	3.0604	5.4071	5.1154		1.7521	6.7483	6.9719	3.0582	2.5069	8.7020	7.7095	7.9073	3.7782	3.1335	2.5941
H19	2.7830	4.2113	2.1566	5.2313	1.0967	6.6261	2.1557	7.7432	2.7738	2.5577	3.1003	4.4025	4.7383	3.0604	2.5092	5.1154	5.4071	1.7521		6.9719	6.7483	2.5069	3.0582	8.7020	7.9073	7.7095	3.7782	2.5941	3.1335
H20	4.2103	2.7823	5.2316	2.1546	6.6251	1.0956	7.7521	2.1576	9.1137	4.7367	4.4009	3.1002	2.5579	5.1160	5.4076	3.0582	2.5069	6.7483	6.9719		1.7511	7.8712	7.6740	2.5015	2.5219	3.0737	9.9218	9.4083	9.2428
H21	4.2103	2.7823	5.2316	2.1546	6.6251	1.0956	7.7521	2.1576	9.1137	4.4009	4.7367	2.5579	3.1002	5.4076	5.1160	2.5069	3.0582	6.9719	6.7483	1.7511		7.6740	7.8712	2.5015	3.0737	2.5219	9.9218	9.2428	9.4083
H22	4.2103	5.2316	2.7823	6.6251	2.1546	7.7521	1.0956	9.1137	2.1576	4.4009	4.7367	5.1160	5.4076	3.1002	2.5579	6.7483	6.9719	3.0582	2.5069	7.8712	7.6740		1.7511	9.9218	9.4083	9.2428	2.5015	2.5219	3.0737
H23	4.2103	5.2316	2.7823	6.6251	2.1546	7.7521	1.0956	9.1137	2.1576	4.7367	4.4009	5.4076	5.1160	2.5579	3.1002	6.9719	6.7483	2.5069	3.0582	7.6740	7.8712	1.7511		9.9218	9.2428	9.4083	2.5015	3.0737	2.5219
H24	6.0373	4.7331	7.2889	3.5027	8.5855	2.1810	9.8463	1.0922	11.1322	6.2013	6.2013	4.8893	4.8893	7.3916	7.3916	3.7782	3.7782	8.7020	8.7020	2.5015	2.5015	9.9218	9.9218		1.7639	1.7639	12.0128	11.2644	11.2644
H25	5.2677	4.2442	6.6609	2.8175	7.7871	2.1761	9.1548	1.0930	10.3181	5.4434	5.1518	4.7678	4.4319	6.7823	7.0064	3.1335	2.5941	7.7095	7.9073	2.5219	3.0737	9.4083	9.2428	1.7639		1.7633	11.2644	10.4534	10.3036
H26	5.2677	4.2442	6.6609	2.8175	7.7871	2.1761	9.1548	1.0930	10.3181	5.1518	5.4434	4.4319	4.7678	7.0064	6.7823	2.5941	3.1335	7.9073	7.7095	3.0737	2.5219	9.2428	9.4083	1.7639	1.7633		11.2644	10.3036	10.4534
H27	6.0373	7.2889	4.7331	8.5855	3.5027	9.8463	2.1810	11.1322	1.0922	6.2013	6.2013	7.3916	7.3916	4.8893	4.8893	8.7020	8.7020	3.7782	3.7782	9.9218	9.9218	2.5015	2.5015	12.0128	11.2644	11.2644		1.7639	1.7639
H28	5.2677	6.6609	4.2442	7.7871	2.8175	9.1548	2.1761	10.3181	1.0930	5.1518	5.4434	6.7823	7.0064	4.7678	4.4319	7.7095	7.9073	3.1335	2.5941	9.4083	9.2428	2.5219	3.0737	11.2644	10.4534	10.3036	1.7639		1.7633
H29	5.2677	6.6609	4.2442	7.7871	2.8175	9.1548	2.1761	10.3181	1.0930	5.4434	5.1518	7.0064	6.7823	4.4319	4.7678	7.9073	7.7095	2.5941	3.1335	9.2428	9.4083	3.0737	2.5219	11.2644	10.3036	10.4534	1.7639	1.7633

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.430	C1	C2	H12	109.276
C1	C2	H13	109.276	C1	C3	C5	113.430
C1	C3	H14	109.276	C1	C3	H15	109.276
C2	C1	C3	113.448	C2	C1	H10	109.270
C2	C1	H11	109.270	C2	C4	C6	113.507
C2	C4	H16	109.299	C2	C4	H17	109.299
C3	C1	H10	109.270	C3	C1	H11	109.270
C3	C5	C7	113.507	C3	C5	H18	109.299
C3	C5	H19	109.299	C4	C2	H12	109.270
C4	C2	H13	109.270	C4	C6	C8	113.067
C4	C6	H20	109.203	C4	C6	H21	109.203
C5	C3	H14	109.270	C5	C3	H15	109.270
C5	C7	C9	113.067	C5	C7	H22	109.203
C5	C7	H23	109.203	C6	C4	H16	109.217
C6	C4	H17	109.217	C6	C8	H24	111.568
C6	C8	H25	111.131	C6	C8	H26	111.131
C7	C5	H14	96.626	C7	C5	H15	96.626
C7	C9	H27	111.568	C7	C9	H28	111.131
C7	C9	H29	111.131	C8	C6	H20	109.516
C8	C6	H21	109.516	C9	C7	H22	109.516
C9	C7	H23	109.516	H10	C1	H11	106.048
H12	C2	H13	106.055	H14	C3	H15	106.055
H16	C4	H17	106.031	H18	C5	H19	106.031
H20	C6	H21	106.098	H22	C7	H23	106.098
H24	C8	H25	107.642	H24	C8	H26	107.642
H25	C8	H26	107.536	H27	C9	H28	107.642
H27	C9	H29	107.642	H28	C9	H29	107.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)