CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-273.046294
Energy at 298.15K	-273.061355
HF Energy	-272.059822
Nuclear repulsion energy	327.465955

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2978	90.28
2	A₁	3119	2971	0.37
3	A₁	3078	2931	6.96
4	A₁	3071	2925	42.56
5	A₁	1580	1504	0.19
6	A₁	1546	1472	5.20
7	A₁	1390	1324	1.31
8	A₁	1333	1269	0.63
9	A₁	1195	1138	1.21
10	A₁	1042	992	0.06
11	A₁	961	915	0.95
12	A₁	911	867	0.88
13	A₁	847	807	0.01
14	A₁	784	747	0.72
15	A₁	412	393	0.00
16	A₂	3102	2954	0.00
17	A₂	3066	2919	0.00
18	A₂	1537	1464	0.00
19	A₂	1378	1312	0.00
20	A₂	1337	1273	0.00
21	A₂	1270	1210	0.00
22	A₂	1169	1113	0.00
23	A₂	1000	952	0.00
24	A₂	982	935	0.00
25	A₂	552	526	0.00
26	A₂	152	145	0.00
27	B₁	3124	2975	61.47
28	B₁	3118	2969	0.45
29	B₁	3076	2930	76.62
30	B₁	1558	1484	4.39
31	B₁	1392	1325	0.07
32	B₁	1290	1228	2.05
33	B₁	1158	1103	0.14
34	B₁	1072	1021	0.03
35	B₁	998	951	0.63
36	B₁	930	885	0.60
37	B₁	824	785	0.22
38	B₁	459	437	0.03
39	B₂	3114	2965	74.73
40	B₂	3105	2957	16.26
41	B₂	3066	2920	47.19
42	B₂	1550	1476	1.19
43	B₂	1385	1319	1.06
44	B₂	1323	1260	0.03
45	B₂	1310	1247	0.67
46	B₂	1231	1172	0.25
47	B₂	1118	1065	0.13
48	B₂	993	946	0.41
49	B₂	848	808	1.54
50	B₂	788	750	0.04
51	B₂	340	323	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39552.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 37665.9 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 QCISD/6-31G*

A	B	C
0.12345	0.10716	0.09253

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.385
C2	0.000	1.131	0.339
C3	0.000	-1.131	0.339
C4	1.251	0.780	-0.492
C5	-1.251	0.780	-0.492
C6	-1.251	-0.780	-0.492
C7	1.251	-0.780	-0.492
H8	-0.894	0.000	2.023
H9	0.894	0.000	2.023
H10	0.000	2.155	0.730
H11	0.000	-2.155	0.730
H12	2.158	1.175	-0.015
H13	-2.158	-1.175	-0.015
H14	2.158	-1.175	-0.015
H15	-2.158	1.175	-0.015
H16	1.203	-1.205	-1.503
H17	-1.203	1.205	-1.503
H18	1.203	1.205	-1.503
H19	-1.203	-1.205	-1.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5400	1.5400	2.3869	2.3869	2.3869	2.3869	1.0987	1.0987	2.2527	2.2527	2.8276	2.8276	2.8276	2.8276	3.3529	3.3529	3.3529	3.3529
C2	1.5400		2.2614	1.5424	1.5424	2.4306	2.4306	2.2168	2.2168	1.0968	3.3093	2.1871	3.1775	3.1775	2.1871	3.2093	2.2019	2.2019	3.2093
C3	1.5400	2.2614		2.4306	2.4306	1.5424	1.5424	2.2168	2.2168	3.3093	1.0968	3.1775	2.1871	2.1871	3.1775	2.2019	3.2093	3.2093	2.2019
C4	2.3869	1.5424	2.4306		2.5016	2.9485	1.5606	3.3968	2.6580	2.2249	3.4172	1.0982	3.9583	2.2074	3.4644	2.2287	2.6878	1.0979	3.3145
C5	2.3869	1.5424	2.4306	2.5016		1.5606	2.9485	2.6580	3.3968	2.2249	3.4172	3.4644	2.2074	3.9583	1.0982	3.3145	1.0979	2.6878	2.2287
C6	2.3869	2.4306	1.5424	2.9485	1.5606		2.5016	2.6580	3.3968	3.4172	2.2249	3.9583	1.0982	3.4644	2.2074	2.6878	2.2287	3.3145	1.0979
C7	2.3869	2.4306	1.5424	1.5606	2.9485	2.5016		3.3968	2.6580	3.4172	2.2249	2.2074	3.4644	1.0982	3.9583	1.0979	3.3145	2.2287	2.6878
H8	1.0987	2.2168	2.2168	3.3968	2.6580	2.6580	3.3968		1.7881	2.6680	2.6680	3.8533	2.6705	3.8533	2.6705	4.2766	3.7399	4.2766	3.7399
H9	1.0987	2.2168	2.2168	2.6580	3.3968	3.3968	2.6580	1.7881		2.6680	2.6680	2.6705	3.8533	2.6705	3.8533	3.7399	4.2766	3.7399	4.2766
H10	2.2527	1.0968	3.3093	2.2249	2.2249	3.4172	3.4172	2.6680	2.6680		4.3109	2.4845	4.0375	4.0375	2.4845	4.2108	2.7091	2.7091	4.2108
H11	2.2527	3.3093	1.0968	3.4172	3.4172	2.2249	2.2249	2.6680	2.6680	4.3109		4.0375	2.4845	2.4845	4.0375	2.7091	4.2108	4.2108	2.7091
H12	2.8276	2.1871	3.1775	1.0982	3.4644	3.9583	2.2074	3.8533	2.6705	2.4845	4.0375		4.9136	2.3495	4.3155	2.9651	3.6758	1.7687	4.3789
H13	2.8276	3.1775	2.1871	3.9583	2.2074	1.0982	3.4644	2.6705	3.8533	4.0375	2.4845	4.9136		4.3155	2.3495	3.6758	2.9651	4.3789	1.7687
H14	2.8276	3.1775	2.1871	2.2074	3.9583	3.4644	1.0982	3.8533	2.6705	4.0375	2.4845	2.3495	4.3155		4.9136	1.7687	4.3789	2.9651	3.6758
H15	2.8276	2.1871	3.1775	3.4644	1.0982	2.2074	3.9583	2.6705	3.8533	2.4845	4.0375	4.3155	2.3495	4.9136		4.3789	1.7687	3.6758	2.9651
H16	3.3529	3.2093	2.2019	2.2287	3.3145	2.6878	1.0979	4.2766	3.7399	4.2108	2.7091	2.9651	3.6758	1.7687	4.3789		3.4058	2.4105	2.4060
H17	3.3529	2.2019	3.2093	2.6878	1.0979	2.2287	3.3145	3.7399	4.2766	2.7091	4.2108	3.6758	2.9651	4.3789	1.7687	3.4058		2.4060	2.4105
H18	3.3529	2.2019	3.2093	1.0979	2.6878	3.3145	2.2287	4.2766	3.7399	2.7091	4.2108	1.7687	4.3789	2.9651	3.6758	2.4105	2.4060		3.4058
H19	3.3529	3.2093	2.2019	3.3145	2.2287	1.0979	2.6878	3.7399	4.2766	4.2108	2.7091	4.3789	1.7687	3.6758	2.9651	2.4060	2.4105	3.4058

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.493	C1	C2	C5	101.493
C1	C2	H10	116.366	C1	C3	C6	101.493
C1	C3	C7	101.493	C1	C3	H11	116.366
C2	C1	C3	94.482	C2	C1	H8	113.242
C2	C1	H9	113.242	C2	C4	C7	103.132
C2	C4	H12	110.714	C2	C4	H18	111.922
C2	C5	C6	103.132	C2	C5	H15	110.714
C2	C5	H17	111.922	C3	C1	H8	113.242
C3	C1	H9	113.242	C3	C6	C5	103.132
C3	C6	H13	110.714	C3	C6	H19	111.922
C3	C7	C4	103.132	C3	C7	H14	110.714
C3	C7	H16	111.922	C4	C2	C5	108.380
C4	C2	H10	113.854	C4	C7	H14	111.050
C4	C7	H16	112.773	C5	C2	H10	113.854
C5	C6	H13	111.050	C5	C6	H19	112.773
C6	C3	C7	108.380	C6	C3	H11	113.854
C6	C5	H15	111.050	C6	C5	H17	112.773
C7	C3	H11	113.854	C7	C4	H12	111.050
C7	C4	H18	112.773	H8	C1	H9	108.925
H12	C4	H18	107.297	H13	C6	H19	107.297
H14	C7	H16	107.297	H15	C5	H17	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: QCISD/6-31G*

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 C7H12 (Norbornane)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)