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	-271.224708
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	3019	60.77
2	A₁	3154	3011	0.30
3	A₁	3101	2961	4.56
4	A₁	3096	2956	32.16
5	A₁	1606	1534	0.65
6	A₁	1572	1501	6.79
7	A₁	1382	1319	2.50
8	A₁	1321	1261	1.35
9	A₁	1211	1156	1.45
10	A₁	1012	966	0.02
11	A₁	932	890	1.45
12	A₁	892	851	0.89
13	A₁	832	794	0.09
14	A₁	770	735	0.96
15	A₁	418	399	0.01
16	A₂	3135	2993	0.00
17	A₂	3090	2950	0.00
18	A₂	1572	1501	0.00
19	A₂	1375	1313	0.00
20	A₂	1338	1278	0.00
21	A₂	1290	1232	0.00
22	A₂	1190	1136	0.00
23	A₂	996	951	0.00
24	A₂	971	927	0.00
25	A₂	557	531	0.00
26	A₂	146	140	0.00
27	B₁	3161	3018	40.56
28	B₁	3154	3011	2.90
29	B₁	3101	2960	59.01
30	B₁	1585	1514	5.22
31	B₁	1398	1335	0.13
32	B₁	1264	1206	3.32
33	B₁	1182	1128	0.30
34	B₁	1073	1024	0.51
35	B₁	965	921	0.28
36	B₁	882	842	0.66
37	B₁	831	794	0.46
38	B₁	450	430	0.00
39	B₂	3147	3004	43.77
40	B₂	3138	2996	13.87
41	B₂	3089	2950	38.97
42	B₂	1583	1512	2.10
43	B₂	1385	1322	3.57
44	B₂	1349	1288	0.18
45	B₂	1319	1259	0.87
46	B₂	1202	1148	0.20
47	B₂	1121	1070	0.40
48	B₂	987	943	0.59
49	B₂	816	779	2.35
50	B₂	773	738	0.08
51	B₂	334	319	0.15

Unscaled Zero Point Vibrational Energy (zpe) 39703.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 37908.4 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)