CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-271.209663
Energy at 298.15K	-271.224686
Nuclear repulsion energy	324.702343

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2998	60.77
2	A₁	3154	2990	0.30
3	A₁	3101	2940	4.56
4	A₁	3096	2935	32.16
5	A₁	1606	1523	0.65
6	A₁	1572	1490	6.79
7	A₁	1382	1310	2.50
8	A₁	1321	1252	1.35
9	A₁	1211	1148	1.45
10	A₁	1012	959	0.02
11	A₁	932	884	1.45
12	A₁	892	845	0.89
13	A₁	832	789	0.09
14	A₁	770	730	0.96
15	A₁	418	396	0.01
16	A₂	3135	2972	0.00
17	A₂	3090	2929	0.00
18	A₂	1572	1490	0.00
19	A₂	1375	1304	0.00
20	A₂	1338	1269	0.00
21	A₂	1290	1223	0.00
22	A₂	1190	1128	0.00
23	A₂	996	945	0.00
24	A₂	971	921	0.00
25	A₂	557	528	0.00
26	A₂	146	139	0.00
27	B₁	3161	2996	40.56
28	B₁	3154	2990	2.90
29	B₁	3101	2939	59.01
30	B₁	1585	1503	5.22
31	B₁	1398	1325	0.13
32	B₁	1264	1198	3.32
33	B₁	1182	1120	0.30
34	B₁	1073	1017	0.51
35	B₁	965	915	0.28
36	B₁	882	836	0.66
37	B₁	831	788	0.46
38	B₁	450	427	0.00
39	B₂	3147	2983	43.77
40	B₂	3138	2975	13.87
41	B₂	3089	2929	38.97
42	B₂	1583	1501	2.10
43	B₂	1385	1313	3.57
44	B₂	1349	1279	0.18
45	B₂	1319	1250	0.87
46	B₂	1202	1140	0.20
47	B₂	1121	1062	0.40
48	B₂	987	936	0.59
49	B₂	816	773	2.35
50	B₂	773	733	0.08
51	B₂	334	317	0.15

Unscaled Zero Point Vibrational Energy (zpe) 39703.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 37638.4 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/3-21G*

A	B	C
0.12034	0.10553	0.09115

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.408
C2	0.000	1.148	0.350
C3	0.000	-1.148	0.350
C4	1.259	0.792	-0.502
C5	-1.259	0.792	-0.502
C6	-1.259	-0.792	-0.502
C7	1.259	-0.792	-0.502
H8	-0.900	0.000	2.033
H9	0.900	0.000	2.033
H10	0.000	2.169	0.740
H11	0.000	-2.169	0.740
H12	2.168	1.177	-0.026
H13	-2.168	-1.177	-0.026
H14	2.168	-1.177	-0.026
H15	-2.168	1.177	-0.026
H16	1.188	-1.207	-1.512
H17	-1.188	1.207	-1.512
H18	1.188	1.207	-1.512
H19	-1.188	-1.207	-1.512

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5608	1.5608	2.4199	2.4199	2.4199	2.4199	1.0955	1.0955	2.2692	2.2692	2.8532	2.8532	2.8532	2.8532	3.3757	3.3757	3.3757	3.3757
C2	1.5608		2.2956	1.5608	1.5608	2.4639	2.4639	2.2266	2.2266	1.0927	3.3393	2.2002	3.2010	3.2010	2.2002	3.2290	2.2098	2.2098	3.2290
C3	1.5608	2.2956		2.4639	2.4639	1.5608	1.5608	2.2266	2.2266	3.3393	1.0927	3.2010	2.2002	2.2002	3.2010	2.2098	3.2290	3.2290	2.2098
C4	2.4199	1.5608	2.4639		2.5171	2.9737	1.5834	3.4215	2.6790	2.2407	3.4479	1.0959	3.9801	2.2202	3.4804	2.2411	2.6798	1.0950	3.3174
C5	2.4199	1.5608	2.4639	2.5171		1.5834	2.9737	2.6790	3.4215	2.2407	3.4479	3.4804	2.2202	3.9801	1.0959	3.3174	1.0950	2.6798	2.2411
C6	2.4199	2.4639	1.5608	2.9737	1.5834		2.5171	2.6790	3.4215	3.4479	2.2407	3.9801	1.0959	3.4804	2.2202	2.6798	2.2411	3.3174	1.0950
C7	2.4199	2.4639	1.5608	1.5834	2.9737	2.5171		3.4215	2.6790	3.4479	2.2407	2.2202	3.4804	1.0959	3.9801	1.0950	3.3174	2.2411	2.6798
H8	1.0955	2.2266	2.2266	3.4215	2.6790	2.6790	3.4215		1.7995	2.6803	2.6803	3.8773	2.6893	3.8773	2.6893	4.2875	3.7557	4.2875	3.7557
H9	1.0955	2.2266	2.2266	2.6790	3.4215	3.4215	2.6790	1.7995		2.6803	2.6803	2.6893	3.8773	2.6893	3.8773	3.7557	4.2875	3.7557	4.2875
H10	2.2692	1.0927	3.3393	2.2407	2.2407	3.4479	3.4479	2.6803	2.6803		4.3373	2.5035	4.0597	4.0597	2.5035	4.2286	2.7216	2.7216	4.2286
H11	2.2692	3.3393	1.0927	3.4479	3.4479	2.2407	2.2407	2.6803	2.6803	4.3373		4.0597	2.5035	2.5035	4.0597	2.7216	4.2286	4.2286	2.7216
H12	2.8532	2.2002	3.2010	1.0959	3.4804	3.9801	2.2202	3.8773	2.6893	2.5035	4.0597		4.9334	2.3549	4.3351	2.9756	3.6702	1.7797	4.3769
H13	2.8532	3.2010	2.2002	3.9801	2.2202	1.0959	3.4804	2.6893	3.8773	4.0597	2.5035	4.9334		4.3351	2.3549	3.6702	2.9756	4.3769	1.7797
H14	2.8532	3.2010	2.2002	2.2202	3.9801	3.4804	1.0959	3.8773	2.6893	4.0597	2.5035	2.3549	4.3351		4.9334	1.7797	4.3769	2.9756	3.6702
H15	2.8532	2.2002	3.2010	3.4804	1.0959	2.2202	3.9801	2.6893	3.8773	2.5035	4.0597	4.3351	2.3549	4.9334		4.3769	1.7797	3.6702	2.9756
H16	3.3757	3.2290	2.2098	2.2411	3.3174	2.6798	1.0950	4.2875	3.7557	4.2286	2.7216	2.9756	3.6702	1.7797	4.3769		3.3882	2.4148	2.3767
H17	3.3757	2.2098	3.2290	2.6798	1.0950	2.2411	3.3174	3.7557	4.2875	2.7216	4.2286	3.6702	2.9756	4.3769	1.7797	3.3882		2.3767	2.4148
H18	3.3757	2.2098	3.2290	1.0950	2.6798	3.3174	2.2411	4.2875	3.7557	2.7216	4.2286	1.7797	4.3769	2.9756	3.6702	2.4148	2.3767		3.3882
H19	3.3757	3.2290	2.2098	3.3174	2.2411	1.0950	2.6798	3.7557	4.2875	4.2286	2.7216	4.3769	1.7797	3.6702	2.9756	2.3767	2.4148	3.3882

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.650	C1	C2	C5	101.650
C1	C2	H10	116.448	C1	C3	C6	101.650
C1	C3	C7	101.650	C1	C3	H11	116.448
C2	C1	C3	94.681	C2	C1	H8	112.739
C2	C1	H9	112.739	C2	C4	C7	103.189
C2	C4	H12	110.605	C2	C4	H18	111.421
C2	C5	C6	103.189	C2	C5	H15	110.605
C2	C5	H17	111.421	C3	C1	H8	112.739
C3	C1	H9	112.739	C3	C6	C5	103.189
C3	C6	H13	110.605	C3	C6	H19	111.421
C3	C7	C4	103.189	C3	C7	H14	110.605
C3	C7	H16	111.421	C4	C2	C5	107.488
C4	C2	H10	114.063	C4	C7	H14	110.610
C4	C7	H16	112.313	C5	C2	H10	114.063
C5	C6	H13	110.610	C5	C6	H19	112.313
C6	C3	C7	107.488	C6	C3	H11	114.063
C6	C5	H15	110.610	C6	C5	H17	112.313
C7	C3	H11	114.063	C7	C4	H12	110.610
C7	C4	H18	112.313	H8	C1	H9	110.442
H12	C4	H18	108.650	H13	C6	H19	108.650
H14	C7	H16	108.650	H15	C5	H17	108.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)