CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-353.955388
Energy at 298.15K	-353.977026
HF Energy	-352.531627
Nuclear repulsion energy	445.533393

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	2997	41.77
2	A₁	3075	2912	66.18
3	A₁	3073	2911	103.62
4	A₁	3065	2903	45.66
5	A₁	3055	2893	2.16
6	A₁	3054	2892	0.54
7	A₁	1550	1468	22.85
8	A₁	1543	1461	0.04
9	A₁	1531	1450	0.06
10	A₁	1525	1444	0.01
11	A₁	1521	1440	0.00
12	A₁	1448	1372	6.05
13	A₁	1431	1355	0.31
14	A₁	1385	1311	0.02
15	A₁	1296	1227	0.01
16	A₁	1181	1118	0.71
17	A₁	1113	1054	0.69
18	A₁	1076	1019	0.44
19	A₁	1050	994	0.25
20	A₁	922	873	1.26
21	A₁	506	480	0.02
22	A₁	297	281	0.01
23	A₁	246	233	0.00
24	A₁	63	60	0.00
25	A₂	3163	2996	0.00
26	A₂	3128	2962	0.00
27	A₂	3110	2945	0.00
28	A₂	3094	2930	0.00
29	A₂	1541	1460	0.00
30	A₂	1372	1300	0.00
31	A₂	1351	1280	0.00
32	A₂	1335	1264	0.00
33	A₂	1256	1190	0.00
34	A₂	1064	1007	0.00
35	A₂	927	878	0.00
36	A₂	789	748	0.00
37	A₂	729	690	0.00
38	A₂	253	240	0.00
39	A₂	154	146	0.00
40	A₂	101	96	0.00
41	A₂	52	49	0.00
42	B₁	3163	2996	106.40
43	B₁	3133	2967	149.77
44	B₁	3120	2955	0.16
45	B₁	3100	2936	0.39
46	B₁	3091	2928	0.06
47	B₁	1541	1460	19.82
48	B₁	1368	1295	0.08
49	B₁	1359	1287	1.14
50	B₁	1296	1228	0.04
51	B₁	1231	1166	0.03
52	B₁	1001	948	0.42
53	B₁	852	807	0.82
54	B₁	748	709	1.63
55	B₁	719	681	7.16
56	B₁	252	239	0.00
57	B₁	155	147	0.00
58	B₁	107	101	0.00
59	B₁	41	39	0.00
60	B₂	3164	2997	28.51
61	B₂	3075	2912	44.25
62	B₂	3073	2910	1.58
63	B₂	3059	2897	0.02
64	B₂	3053	2892	0.00
65	B₂	1548	1466	1.58
66	B₂	1537	1455	1.93
67	B₂	1526	1446	0.59
68	B₂	1521	1440	0.00
69	B₂	1448	1372	5.32
70	B₂	1432	1356	0.45
71	B₂	1416	1341	0.44
72	B₂	1342	1271	0.26
73	B₂	1250	1184	0.14
74	B₂	1131	1071	8.99
75	B₂	1110	1051	0.16
76	B₂	1102	1044	0.11
77	B₂	1034	979	0.08
78	B₂	924	875	3.18
79	B₂	465	441	0.10
80	B₂	405	384	0.04
81	B₂	163	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61322.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 58078.1 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=FULL/6-311G*

A	B	C
0.31202	0.01161	0.01141

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

Geometric Data calculated at MP2=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	1.275	-0.481
C3	0.000	-1.275	-0.481
C4	0.000	2.549	0.359
C5	0.000	-2.549	0.359
C6	0.000	3.825	-0.479
C7	0.000	-3.825	-0.479
C8	0.000	5.091	0.373
C9	0.000	-5.091	0.373
H10	0.878	0.000	1.017
H11	-0.878	0.000	1.017
H12	0.878	1.274	-1.139
H13	-0.878	1.274	-1.139
H14	-0.878	-1.274	-1.139
H15	0.878	-1.274	-1.139
H16	0.878	2.549	1.017
H17	-0.878	2.549	1.017
H18	-0.878	-2.549	1.017
H19	0.878	-2.549	1.017
H20	-0.878	3.822	-1.136
H21	0.878	3.822	-1.136
H22	0.878	-3.822	-1.136
H23	-0.878	-3.822	-1.136
H24	0.000	5.992	-0.245
H25	-0.883	5.128	1.017
H26	0.883	5.128	1.017
H27	0.000	-5.992	-0.245
H28	0.883	-5.128	1.017
H29	-0.883	-5.128	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		1.5264	1.5264	2.5488	2.5488	3.9153	3.9153	5.0911	5.0911	1.0977	1.0977	2.1541	2.1541	2.1541	2.1541	2.7749	2.7749	2.7749	2.7749	4.1965	4.1965	4.1965	4.1965	6.0226	5.2447	5.2447	6.0226	5.2447	5.2447
C2	1.5264		2.5490	1.5262	3.9144	2.5502	5.0992	3.9109	6.4226	2.1542	2.1542	1.0977	1.0977	2.7752	2.7752	2.1540	2.1540	4.1991	4.1991	2.7726	2.7726	5.2126	5.2126	4.7236	4.2274	4.2274	7.2705	6.6342	6.6342
C3	1.5264	2.5490		3.9144	1.5262	5.0992	2.5502	6.4226	3.9109	2.1542	2.1542	2.7752	2.7752	1.0977	1.0977	4.1991	4.1991	2.1540	2.1540	5.2126	5.2126	2.7726	2.7726	7.2705	6.6342	6.6342	4.7236	4.2274	4.2274
C4	2.5488	1.5262	3.9144		5.0975	1.5263	6.4282	2.5423	7.6398	2.7751	2.7751	2.1541	2.1541	4.1991	4.1991	1.0977	1.0977	5.2142	5.2142	2.1505	2.1505	6.6021	6.6021	3.4961	2.8043	2.8043	8.5623	7.7552	7.7552
C5	2.5488	3.9144	1.5262	5.0975		6.4282	1.5263	7.6398	2.5423	2.7751	2.7751	4.1991	4.1991	2.1541	2.1541	5.2142	5.2142	1.0977	1.0977	6.6021	6.6021	2.1505	2.1505	8.5623	7.7552	7.7552	3.4961	2.8043	2.8043
C6	3.9153	2.5502	5.0992	1.5263	6.4282		7.6493	1.5261	8.9563	4.1997	4.1997	2.7770	2.7770	5.2161	5.2161	2.1536	2.1536	6.6051	6.6051	1.0963	1.0963	7.7246	7.7246	2.1800	2.1713	2.1713	9.8196	9.1194	9.1194
C7	3.9153	5.0992	2.5502	6.4282	1.5263	7.6493		8.9563	1.5261	4.1997	4.1997	5.2161	5.2161	2.7770	2.7770	6.6051	6.6051	2.1536	2.1536	7.7246	7.7246	1.0963	1.0963	9.8196	9.1194	9.1194	2.1800	2.1713	2.1713
C8	5.0911	3.9109	6.4226	2.5423	7.6398	1.5261	8.9563		10.1821	5.2063	5.2063	4.1982	4.1982	6.6013	6.6013	2.7661	2.7661	7.7169	7.7169	2.1581	2.1581	9.0821	9.0821	1.0929	1.0934	1.0934	11.1005	10.2772	10.2772
C9	5.0911	6.4226	3.9109	7.6398	2.5423	8.9563	1.5261	10.1821		5.2063	5.2063	6.6013	6.6013	4.1982	4.1982	7.7169	7.7169	2.7661	2.7661	9.0821	9.0821	2.1581	2.1581	11.1005	10.2772	10.2772	1.0929	1.0934	1.0934
H10	1.0977	2.1542	2.1542	2.7751	2.7751	4.1997	4.1997	5.2063	5.2063		1.7566	2.5050	3.0595	3.0595	2.5050	2.5486	3.0953	3.0953	2.5486	4.7249	4.3865	4.3865	4.7249	6.1865	5.4219	5.1279	6.1865	5.1279	5.4219
H11	1.0977	2.1542	2.1542	2.7751	2.7751	4.1997	4.1997	5.2063	5.2063	1.7566		3.0595	2.5050	2.5050	3.0595	3.0953	2.5486	2.5486	3.0953	4.3865	4.7249	4.7249	4.3865	6.1865	5.1279	5.4219	6.1865	5.4219	5.1279
H12	2.1541	1.0977	2.7752	2.1541	4.1991	2.7770	5.2161	4.1982	6.6013	2.5050	3.0595		1.7567	3.0955	2.5488	2.5049	3.0595	4.7278	4.3893	3.0939	2.5474	5.0962	5.3902	4.8814	4.7539	4.4156	7.3738	6.7555	6.9814
H13	2.1541	1.0977	2.7752	2.1541	4.1991	2.7770	5.2161	4.1982	6.6013	3.0595	2.5050	1.7567		2.5488	3.0955	3.0595	2.5049	4.3893	4.7278	2.5474	3.0939	5.3902	5.0962	4.8814	4.4156	4.7539	7.3738	6.9814	6.7555
H14	2.1541	2.7752	1.0977	4.1991	2.1541	5.2161	2.7770	6.6013	4.1982	3.0595	2.5050	3.0955	2.5488		1.7567	4.7278	4.3893	2.5049	3.0595	5.0962	5.3902	3.0939	2.5474	7.3738	6.7555	6.9814	4.8814	4.7539	4.4156
H15	2.1541	2.7752	1.0977	4.1991	2.1541	5.2161	2.7770	6.6013	4.1982	2.5050	3.0595	2.5488	3.0955	1.7567		4.3893	4.7278	3.0595	2.5049	5.3902	5.0962	2.5474	3.0939	7.3738	6.9814	6.7555	4.8814	4.4156	4.7539
H16	2.7749	2.1540	4.1991	1.0977	5.2142	2.1536	6.6051	2.7661	7.7169	2.5486	3.0953	2.5049	3.0595	4.7278	4.3893		1.7567	5.3913	5.0971	3.0562	2.5014	6.7243	6.9498	3.7716	3.1233	2.5793	8.6782	7.6764	7.8759
H17	2.7749	2.1540	4.1991	1.0977	5.2142	2.1536	6.6051	2.7661	7.7169	3.0953	2.5486	3.0595	2.5049	4.3893	4.7278	1.7567		5.0971	5.3913	2.5014	3.0562	6.9498	6.7243	3.7716	2.5793	3.1233	8.6782	7.8759	7.6764
H18	2.7749	4.1991	2.1540	5.2142	1.0977	6.6051	2.1536	7.7169	2.7661	3.0953	2.5486	4.7278	4.3893	2.5049	3.0595	5.3913	5.0971		1.7567	6.7243	6.9498	3.0562	2.5014	8.6782	7.6764	7.8759	3.7716	3.1233	2.5793
H19	2.7749	4.1991	2.1540	5.2142	1.0977	6.6051	2.1536	7.7169	2.7661	2.5486	3.0953	4.3893	4.7278	3.0595	2.5049	5.0971	5.3913	1.7567		6.9498	6.7243	2.5014	3.0562	8.6782	7.8759	7.6764	3.7716	2.5793	3.1233
H20	4.1965	2.7726	5.2126	2.1505	6.6021	1.0963	7.7246	2.1581	9.0821	4.7249	4.3865	3.0939	2.5474	5.0962	5.3902	3.0562	2.5014	6.7243	6.9498		1.7552	7.8425	7.6435	2.5047	2.5178	3.0723	9.8932	9.3717	9.2048
H21	4.1965	2.7726	5.2126	2.1505	6.6021	1.0963	7.7246	2.1581	9.0821	4.3865	4.7249	2.5474	3.0939	5.3902	5.0962	2.5014	3.0562	6.9498	6.7243	1.7552		7.6435	7.8425	2.5047	3.0723	2.5178	9.8932	9.2048	9.3717
H22	4.1965	5.2126	2.7726	6.6021	2.1505	7.7246	1.0963	9.0821	2.1581	4.3865	4.7249	5.0962	5.3902	3.0939	2.5474	6.7243	6.9498	3.0562	2.5014	7.8425	7.6435		1.7552	9.8932	9.3717	9.2048	2.5047	2.5178	3.0723
H23	4.1965	5.2126	2.7726	6.6021	2.1505	7.7246	1.0963	9.0821	2.1581	4.7249	4.3865	5.3902	5.0962	2.5474	3.0939	6.9498	6.7243	2.5014	3.0562	7.6435	7.8425	1.7552		9.8932	9.2048	9.3717	2.5047	3.0723	2.5178
H24	6.0226	4.7236	7.2705	3.4961	8.5623	2.1800	9.8196	1.0929	11.1005	6.1865	6.1865	4.8814	4.8814	7.3738	7.3738	3.7716	3.7716	8.6782	8.6782	2.5047	2.5047	9.8932	9.8932		1.7664	1.7664	11.9844	11.2262	11.2262
H25	5.2447	4.2274	6.6342	2.8043	7.7552	2.1713	9.1194	1.0934	10.2772	5.4219	5.1279	4.7539	4.4156	6.7555	6.9814	3.1233	2.5793	7.6764	7.8759	2.5178	3.0723	9.3717	9.2048	1.7664		1.7659	11.2262	10.4066	10.2557
H26	5.2447	4.2274	6.6342	2.8043	7.7552	2.1713	9.1194	1.0934	10.2772	5.1279	5.4219	4.4156	4.7539	6.9814	6.7555	2.5793	3.1233	7.8759	7.6764	3.0723	2.5178	9.2048	9.3717	1.7664	1.7659		11.2262	10.2557	10.4066
H27	6.0226	7.2705	4.7236	8.5623	3.4961	9.8196	2.1800	11.1005	1.0929	6.1865	6.1865	7.3738	7.3738	4.8814	4.8814	8.6782	8.6782	3.7716	3.7716	9.8932	9.8932	2.5047	2.5047	11.9844	11.2262	11.2262		1.7664	1.7664
H28	5.2447	6.6342	4.2274	7.7552	2.8043	9.1194	2.1713	10.2772	1.0934	5.1279	5.4219	6.7555	6.9814	4.7539	4.4156	7.6764	7.8759	3.1233	2.5793	9.3717	9.2048	2.5178	3.0723	11.2262	10.4066	10.2557	1.7664		1.7659
H29	5.2447	6.6342	4.2274	7.7552	2.8043	9.1194	2.1713	10.2772	1.0934	5.4219	5.1279	6.9814	6.7555	4.4156	4.7539	7.8759	7.6764	2.5793	3.1233	9.2048	9.3717	3.0723	2.5178	11.2262	10.2557	10.4066	1.7664	1.7659

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.224	C1	C2	H12	109.265
C1	C2	H13	109.265	C1	C3	C5	113.224
C1	C3	H14	109.265	C1	C3	H15	109.265
C2	C1	C3	113.228	C2	C1	H10	109.272
C2	C1	H11	109.272	C2	C4	C6	113.324
C2	C4	H16	109.264	C2	C4	H17	109.264
C3	C1	H10	109.272	C3	C1	H11	109.272
C3	C5	C7	113.324	C3	C5	H18	109.264
C3	C5	H19	109.264	C4	C2	H12	109.277
C4	C2	H13	109.277	C4	C6	C8	112.796
C4	C6	H20	109.069	C4	C6	H21	109.069
C5	C3	H14	109.277	C5	C3	H15	109.277
C5	C7	C9	112.796	C5	C7	H22	109.069
C5	C7	H23	109.069	C6	C4	H16	109.229
C6	C4	H17	109.229	C6	C8	H24	111.624
C6	C8	H25	110.887	C6	C8	H26	110.887
C7	C5	H14	96.479	C7	C5	H15	96.479
C7	C9	H27	111.624	C7	C9	H28	110.887
C7	C9	H29	110.887	C8	C6	H20	109.670
C8	C6	H21	109.670	C9	C7	H22	109.670
C9	C7	H23	109.670	H10	C1	H11	106.292
H12	C2	H13	106.299	H14	C3	H15	106.299
H16	C4	H17	106.288	H18	C5	H19	106.288
H20	C6	H21	106.358	H22	C7	H23	106.358
H24	C8	H25	107.786	H24	C8	H26	107.786
H25	C8	H26	107.707	H27	C9	H28	107.786
H27	C9	H29	107.786	H28	C9	H29	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)