CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-353.144730
Energy at 298.15K	-353.166059
HF Energy	-352.352832
Nuclear repulsion energy	437.029383

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3000	65.06
2	A₁	3019	2907	169.89
3	A₁	3012	2901	109.20
4	A₁	3010	2899	15.26
5	A₁	3002	2892	0.76
6	A₁	3000	2889	0.06
7	A₁	1547	1490	19.47
8	A₁	1541	1484	0.02
9	A₁	1533	1477	0.10
10	A₁	1527	1471	0.17
11	A₁	1521	1465	0.01
12	A₁	1456	1402	5.33
13	A₁	1430	1377	1.31
14	A₁	1418	1365	0.48
15	A₁	1332	1283	0.09
16	A₁	1163	1120	1.69
17	A₁	1090	1050	0.60
18	A₁	1041	1003	0.41
19	A₁	1019	981	0.46
20	A₁	895	862	1.40
21	A₁	491	473	0.04
22	A₁	286	276	0.05
23	A₁	236	227	0.00
24	A₁	62	59	0.01
25	A₂	3114	2999	0.00
26	A₂	3080	2966	0.00
27	A₂	3061	2948	0.00
28	A₂	3047	2934	0.00
29	A₂	1542	1485	0.00
30	A₂	1353	1303	0.00
31	A₂	1333	1284	0.00
32	A₂	1328	1279	0.00
33	A₂	1271	1224	0.00
34	A₂	1067	1027	0.00
35	A₂	947	912	0.00
36	A₂	816	786	0.00
37	A₂	745	717	0.00
38	A₂	226	218	0.00
39	A₂	137	132	0.00
40	A₂	89	85	0.00
41	A₂	49	47	0.00
42	B₁	3114	2999	183.35
43	B₁	3087	2973	197.82
44	B₁	3071	2958	0.11
45	B₁	3052	2940	0.25
46	B₁	3044	2932	0.03
47	B₁	1542	1485	17.20
48	B₁	1350	1300	0.08
49	B₁	1342	1293	0.97
50	B₁	1301	1253	0.05
51	B₁	1262	1216	0.04
52	B₁	1014	977	0.61
53	B₁	876	844	0.94
54	B₁	771	743	1.51
55	B₁	714	688	9.60
56	B₁	226	217	0.00
57	B₁	136	131	0.00
58	B₁	99	95	0.00
59	B₁	35	34	0.00
60	B₂	3115	3000	44.45
61	B₂	3018	2907	2.39
62	B₂	3011	2900	60.94
63	B₂	3005	2894	0.84
64	B₂	3001	2890	0.01
65	B₂	1545	1488	2.73
66	B₂	1535	1478	1.09
67	B₂	1526	1470	0.00
68	B₂	1521	1465	0.15
69	B₂	1456	1402	4.93
70	B₂	1431	1378	0.94
71	B₂	1422	1370	0.77
72	B₂	1387	1336	0.34
73	B₂	1261	1215	0.22
74	B₂	1119	1078	12.19
75	B₂	1088	1048	0.21
76	B₂	1073	1033	0.03
77	B₂	990	954	0.29
78	B₂	903	870	3.00
79	B₂	449	433	0.12
80	B₂	391	377	0.06
81	B₂	158	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60694.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 58455.0 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 MP2/LANL2DZ

A	B	C
0.30135	0.01113	0.01094

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
C2	0.000	1.302	-0.492
C3	0.000	-1.302	-0.492
C4	0.000	2.603	0.369
C5	0.000	-2.603	0.369
C6	0.000	3.906	-0.491
C7	0.000	-3.906	-0.491
C8	0.000	5.201	0.381
C9	0.000	-5.201	0.381
H10	0.894	0.000	1.028
H11	-0.894	0.000	1.028
H12	0.894	1.300	-1.152
H13	-0.894	1.300	-1.152
H14	-0.894	-1.300	-1.152
H15	0.894	-1.300	-1.152
H16	0.893	2.600	1.029
H17	-0.893	2.600	1.029
H18	-0.893	-2.600	1.029
H19	0.893	-2.600	1.029
H20	-0.892	3.900	-1.150
H21	0.892	3.900	-1.150
H22	0.892	-3.900	-1.150
H23	-0.892	-3.900	-1.150
H24	0.000	6.109	-0.248
H25	-0.895	5.231	1.031
H26	0.895	5.231	1.031
H27	0.000	-6.109	-0.248
H28	0.895	-5.231	1.031
H29	-0.895	-5.231	1.031

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		1.5606	1.5606	2.6034	2.6034	3.9995	3.9995	5.2007	5.2007	1.1108	1.1108	2.1906	2.1906	2.1906	2.1906	2.8273	2.8273	2.8273	2.8273	4.2792	4.2792	4.2792	4.2792	6.1405	5.3477	5.3477	6.1405	5.3477	5.3477
C2	1.5606		2.6039	1.5603	3.9991	2.6041	5.2080	3.9954	6.5610	2.1920	2.1920	1.1108	1.1108	2.8288	2.8288	2.1899	2.1899	4.2820	4.2820	2.8246	2.8246	5.3187	5.3187	4.8137	4.3074	4.3074	7.4154	6.7670	6.7670
C3	1.5606	2.6039		3.9991	1.5603	5.2080	2.6041	6.5610	3.9954	2.1920	2.1920	2.8288	2.8288	1.1108	1.1108	4.2820	4.2820	2.1899	2.1899	5.3187	5.3187	2.8246	2.8246	7.4154	6.7670	6.7670	4.8137	4.3074	4.3074
C4	2.6034	1.5603	3.9991		5.2069	1.5607	6.5660	2.5973	7.8041	2.8305	2.8305	2.1932	2.1932	4.2830	4.2830	1.1107	1.1107	5.3206	5.3206	2.1870	2.1870	6.7377	6.7377	3.5599	2.8532	2.8532	8.7347	7.9127	7.9127
C5	2.6034	3.9991	1.5603	5.2069		6.5660	1.5607	7.8041	2.5973	2.8305	2.8305	4.2830	4.2830	2.1932	2.1932	5.3206	5.3206	1.1107	1.1107	6.7377	6.7377	2.1870	2.1870	8.7347	7.9127	7.9127	3.5599	2.8532	2.8532
C6	3.9995	2.6041	5.2080	1.5607	6.5660		7.8122	1.5611	9.1484	4.2853	4.2853	2.8335	2.8335	5.3231	5.3231	2.1940	2.1940	6.7406	6.7406	1.1091	1.1091	7.8845	7.8845	2.2167	2.2069	2.2069	10.0185	9.3056	9.3056
C7	3.9995	5.2080	2.6041	6.5660	1.5607	7.8122		9.1484	1.5611	4.2853	4.2853	5.3231	5.3231	2.8335	2.8335	6.7406	6.7406	2.1940	2.1940	7.8845	7.8845	1.1091	1.1091	10.0185	9.3056	9.3056	2.2167	2.2069	2.2069
C8	5.2007	3.9954	6.5610	2.5973	7.8041	1.5611	9.1484		10.4013	5.3164	5.3164	4.2857	4.2857	6.7382	6.7382	2.8251	2.8251	7.8782	7.8782	2.1983	2.1983	9.2716	9.2716	1.1056	1.1061	1.1061	11.3276	10.4896	10.4896
C9	5.2007	6.5610	3.9954	7.8041	2.5973	9.1484	1.5611	10.4013		5.3164	5.3164	6.7382	6.7382	4.2857	4.2857	7.8782	7.8782	2.8251	2.8251	9.2716	9.2716	2.1983	2.1983	11.3276	10.4896	10.4896	1.1056	1.1061	1.1061
H10	1.1108	2.1920	2.1920	2.8305	2.8305	4.2853	4.2853	5.3164	5.3164		1.7872	2.5381	3.1042	3.1042	2.5381	2.5999	3.1547	3.1547	2.5999	4.8107	4.4671	4.4671	4.8107	6.3050	5.5279	5.2305	6.3050	5.2305	5.5279
H11	1.1108	2.1920	2.1920	2.8305	2.8305	4.2853	4.2853	5.3164	5.3164	1.7872		3.1042	2.5381	2.5381	3.1042	3.1547	2.5999	2.5999	3.1547	4.4671	4.8107	4.8107	4.4671	6.3050	5.2305	5.5279	6.3050	5.5279	5.2305
H12	2.1906	1.1108	2.8288	2.1932	4.2830	2.8335	5.3231	4.2857	6.7382	2.5381	3.1042		1.7872	3.1544	2.5993	2.5389	3.1047	4.8119	4.4679	3.1544	2.6004	5.1997	5.4977	4.9749	4.8389	4.4962	7.5173	6.8852	7.1138
H13	2.1906	1.1108	2.8288	2.1932	4.2830	2.8335	5.3231	4.2857	6.7382	3.1042	2.5381	1.7872		2.5993	3.1544	3.1047	2.5389	4.4679	4.8119	2.6004	3.1544	5.4977	5.1997	4.9749	4.4962	4.8389	7.5173	7.1138	6.8852
H14	2.1906	2.8288	1.1108	4.2830	2.1932	5.3231	2.8335	6.7382	4.2857	3.1042	2.5381	3.1544	2.5993		1.7872	4.8119	4.4679	2.5389	3.1047	5.1997	5.4977	3.1544	2.6004	7.5173	6.8852	7.1138	4.9749	4.8389	4.4962
H15	2.1906	2.8288	1.1108	4.2830	2.1932	5.3231	2.8335	6.7382	4.2857	2.5381	3.1042	2.5993	3.1544	1.7872		4.4679	4.8119	3.1047	2.5389	5.4977	5.1997	2.6004	3.1544	7.5173	7.1138	6.8852	4.9749	4.4962	4.8389
H16	2.8273	2.1899	4.2820	1.1107	5.3206	2.1940	6.7406	2.8251	7.8782	2.5999	3.1547	2.5389	3.1047	4.8119	4.4679		1.7865	5.4981	5.1998	3.1023	2.5372	6.8554	7.0840	3.8400	3.1809	2.6306	8.8477	7.8304	8.0320
H17	2.8273	2.1899	4.2820	1.1107	5.3206	2.1940	6.7406	2.8251	7.8782	3.1547	2.5999	3.1047	2.5389	4.4679	4.8119	1.7865		5.1998	5.4981	2.5372	3.1023	7.0840	6.8554	3.8400	2.6306	3.1809	8.8477	8.0320	7.8304
H18	2.8273	4.2820	2.1899	5.3206	1.1107	6.7406	2.1940	7.8782	2.8251	3.1547	2.5999	4.8119	4.4679	2.5389	3.1047	5.4981	5.1998		1.7865	6.8554	7.0840	3.1023	2.5372	8.8477	7.8304	8.0320	3.8400	3.1809	2.6306
H19	2.8273	4.2820	2.1899	5.3206	1.1107	6.7406	2.1940	7.8782	2.8251	2.5999	3.1547	4.4679	4.8119	3.1047	2.5389	5.1998	5.4981	1.7865		7.0840	6.8554	2.5372	3.1023	8.8477	8.0320	7.8304	3.8400	2.6306	3.1809
H20	4.2792	2.8246	5.3187	2.1870	6.7377	1.1091	7.8845	2.1983	9.2716	4.8107	4.4671	3.1544	2.6004	5.1997	5.4977	3.1023	2.5372	6.8554	7.0840		1.7840	8.0015	7.8000	2.5476	2.5545	3.1175	10.0895	9.5559	9.3873
H21	4.2792	2.8246	5.3187	2.1870	6.7377	1.1091	7.8845	2.1983	9.2716	4.4671	4.8107	2.6004	3.1544	5.4977	5.1997	2.5372	3.1023	7.0840	6.8554	1.7840		7.8000	8.0015	2.5476	3.1175	2.5545	10.0895	9.3873	9.5559
H22	4.2792	5.3187	2.8246	6.7377	2.1870	7.8845	1.1091	9.2716	2.1983	4.4671	4.8107	5.1997	5.4977	3.1544	2.6004	6.8554	7.0840	3.1023	2.5372	8.0015	7.8000		1.7840	10.0895	9.5559	9.3873	2.5476	2.5545	3.1175
H23	4.2792	5.3187	2.8246	6.7377	2.1870	7.8845	1.1091	9.2716	2.1983	4.8107	4.4671	5.4977	5.1997	2.6004	3.1544	7.0840	6.8554	2.5372	3.1023	7.8000	8.0015	1.7840		10.0895	9.3873	9.5559	2.5476	3.1175	2.5545
H24	6.1405	4.8137	7.4154	3.5599	8.7347	2.2167	10.0185	1.1056	11.3276	6.3050	6.3050	4.9749	4.9749	7.5173	7.5173	3.8400	3.8400	8.8477	8.8477	2.5476	2.5476	10.0895	10.0895		1.7914	1.7914	12.2189	11.4469	11.4469
H25	5.3477	4.3074	6.7670	2.8532	7.9127	2.2069	9.3056	1.1061	10.4896	5.5279	5.2305	4.8389	4.4962	6.8852	7.1138	3.1809	2.6306	7.8304	8.0320	2.5545	3.1175	9.5559	9.3873	1.7914		1.7900	11.4469	10.6131	10.4610
H26	5.3477	4.3074	6.7670	2.8532	7.9127	2.2069	9.3056	1.1061	10.4896	5.2305	5.5279	4.4962	4.8389	7.1138	6.8852	2.6306	3.1809	8.0320	7.8304	3.1175	2.5545	9.3873	9.5559	1.7914	1.7900		11.4469	10.4610	10.6131
H27	6.1405	7.4154	4.8137	8.7347	3.5599	10.0185	2.2167	11.3276	1.1056	6.3050	6.3050	7.5173	7.5173	4.9749	4.9749	8.8477	8.8477	3.8400	3.8400	10.0895	10.0895	2.5476	2.5476	12.2189	11.4469	11.4469		1.7914	1.7914
H28	5.3477	6.7670	4.3074	7.9127	2.8532	9.3056	2.2069	10.4896	1.1061	5.2305	5.5279	6.8852	7.1138	4.8389	4.4962	7.8304	8.0320	3.1809	2.6306	9.5559	9.3873	2.5545	3.1175	11.4469	10.6131	10.4610	1.7914		1.7900
H29	5.3477	6.7670	4.3074	7.9127	2.8532	9.3056	2.2069	10.4896	1.1061	5.5279	5.2305	7.1138	6.8852	4.4962	4.8389	8.0320	7.8304	2.6306	3.1809	9.3873	9.5559	3.1175	2.5545	11.4469	10.4610	10.6131	1.7914	1.7900

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.062	C1	C2	H12	109.013
C1	C2	H13	109.013	C1	C3	C5	113.062
C1	C3	H14	109.013	C1	C3	H15	109.013
C2	C1	C3	113.078	C2	C1	H10	109.119
C2	C1	H11	109.119	C2	C4	C6	113.104
C2	C4	H16	108.978	C2	C4	H17	108.978
C3	C1	H10	109.119	C3	C1	H11	109.119
C3	C5	C7	113.104	C3	C5	H18	108.978
C3	C5	H19	108.978	C4	C2	H12	109.231
C4	C2	H13	109.231	C4	C6	C8	112.608
C4	C6	H20	108.827	C4	C6	H21	108.827
C5	C3	H14	109.231	C5	C3	H15	109.231
C5	C7	C9	112.608	C5	C7	H22	108.827
C5	C7	H23	108.827	C6	C4	H16	109.268
C6	C4	H17	109.268	C6	C8	H24	111.311
C6	C8	H25	110.511	C6	C8	H26	110.511
C7	C5	H14	96.567	C7	C5	H15	96.567
C7	C9	H27	111.311	C7	C9	H28	110.511
C7	C9	H29	110.511	C8	C6	H20	109.669
C8	C6	H21	109.669	C9	C7	H22	109.669
C9	C7	H23	109.669	H10	C1	H11	107.111
H12	C2	H13	107.116	H14	C3	H15	107.116
H16	C4	H17	107.065	H18	C5	H19	107.065
H20	C6	H21	107.082	H22	C7	H23	107.082
H24	C8	H25	108.186	H24	C8	H26	108.186
H25	C8	H26	108.026	H27	C9	H28	108.186
H27	C9	H29	108.186	H28	C9	H29	108.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)