CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-271.197680
Energy at 298.15K	-271.212701
Nuclear repulsion energy	324.634037

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3008	61.03
2	A₁	3153	3000	0.33
3	A₁	3101	2950	4.70
4	A₁	3095	2944	32.17
5	A₁	1606	1528	0.64
6	A₁	1572	1495	6.74
7	A₁	1381	1314	2.48
8	A₁	1320	1256	1.36
9	A₁	1211	1152	1.44
10	A₁	1011	962	0.02
11	A₁	932	886	1.45
12	A₁	891	848	0.88
13	A₁	831	791	0.09
14	A₁	769	732	0.96
15	A₁	417	397	0.01
16	A₂	3134	2981	0.00
17	A₂	3089	2939	0.00
18	A₂	1572	1495	0.00
19	A₂	1375	1308	0.00
20	A₂	1338	1273	0.00
21	A₂	1290	1228	0.00
22	A₂	1190	1132	0.00
23	A₂	996	948	0.00
24	A₂	971	924	0.00
25	A₂	556	529	0.00
26	A₂	146	139	0.00
27	B₁	3160	3006	40.82
28	B₁	3153	3000	2.81
29	B₁	3100	2949	59.21
30	B₁	1585	1508	5.17
31	B₁	1398	1330	0.12
32	B₁	1263	1202	3.32
33	B₁	1181	1124	0.30
34	B₁	1073	1020	0.51
35	B₁	964	918	0.28
36	B₁	882	839	0.66
37	B₁	831	791	0.46
38	B₁	450	428	0.00
39	B₂	3146	2993	43.86
40	B₂	3137	2984	14.12
41	B₂	3089	2938	39.02
42	B₂	1583	1506	2.07
43	B₂	1384	1317	3.52
44	B₂	1349	1283	0.17
45	B₂	1318	1254	0.87
46	B₂	1202	1143	0.21
47	B₂	1121	1066	0.40
48	B₂	987	939	0.59
49	B₂	815	775	2.35
50	B₂	773	735	0.08
51	B₂	334	317	0.15

Unscaled Zero Point Vibrational Energy (zpe) 39694.5 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 37761.4 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 MP2/3-21G*

A	B	C
0.12029	0.10548	0.09110

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

Geometric Data calculated at MP2/3-21G*

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	1.178	-0.026
H13	-2.168	-1.178	-0.026
H14	2.168	-1.178	-0.026
H15	-2.168	1.178	-0.026
H16	1.189	-1.208	-1.512
H17	-1.189	1.208	-1.512
H18	1.189	1.208	-1.512
H19	-1.189	-1.208	-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		1.5611	1.5611	2.4204	2.4204	2.4204	2.4204	1.0956	1.0956	2.2696	2.2696	2.8537	2.8537	2.8537	2.8537	3.3763	3.3763	3.3763	3.3763
C2	1.5611		2.2960	1.5611	1.5611	2.4644	2.4644	2.2270	2.2270	1.0929	3.3398	2.2005	3.2016	3.2016	2.2005	3.2297	2.2102	2.2102	3.2297
C3	1.5611	2.2960		2.4644	2.4644	1.5611	1.5611	2.2270	2.2270	3.3398	1.0929	3.2016	2.2005	2.2005	3.2016	2.2102	3.2297	3.2297	2.2102
C4	2.4204	1.5611	2.4644		2.5179	2.9746	1.5837	3.4221	2.6794	2.2411	3.4486	1.0960	3.9811	2.2207	3.4812	2.2415	2.6807	1.0951	3.3183
C5	2.4204	1.5611	2.4644	2.5179		1.5837	2.9746	2.6794	3.4221	2.2411	3.4486	3.4812	2.2207	3.9811	1.0960	3.3183	1.0951	2.6807	2.2415
C6	2.4204	2.4644	1.5611	2.9746	1.5837		2.5179	2.6794	3.4221	3.4486	2.2411	3.9811	1.0960	3.4812	2.2207	2.6807	2.2415	3.3183	1.0951
C7	2.4204	2.4644	1.5611	1.5837	2.9746	2.5179		3.4221	2.6794	3.4486	2.2411	2.2207	3.4812	1.0960	3.9811	1.0951	3.3183	2.2415	2.6807
H8	1.0956	2.2270	2.2270	3.4221	2.6794	2.6794	3.4221		1.7998	2.6808	2.6808	3.8779	2.6896	3.8779	2.6896	4.2883	3.7563	4.2883	3.7563
H9	1.0956	2.2270	2.2270	2.6794	3.4221	3.4221	2.6794	1.7998		2.6808	2.6808	2.6896	3.8779	2.6896	3.8779	3.7563	4.2883	3.7563	4.2883
H10	2.2696	1.0929	3.3398	2.2411	2.2411	3.4486	3.4486	2.6808	2.6808		4.3380	2.5039	4.0604	4.0604	2.5039	4.2293	2.7220	2.7220	4.2293
H11	2.2696	3.3398	1.0929	3.4486	3.4486	2.2411	2.2411	2.6808	2.6808	4.3380		4.0604	2.5039	2.5039	4.0604	2.7220	4.2293	4.2293	2.7220
H12	2.8537	2.2005	3.2016	1.0960	3.4812	3.9811	2.2207	3.8779	2.6896	2.5039	4.0604		4.9343	2.3553	4.3359	2.9761	3.6712	1.7800	4.3779
H13	2.8537	3.2016	2.2005	3.9811	2.2207	1.0960	3.4812	2.6896	3.8779	4.0604	2.5039	4.9343		4.3359	2.3553	3.6712	2.9761	4.3779	1.7800
H14	2.8537	3.2016	2.2005	2.2207	3.9811	3.4812	1.0960	3.8779	2.6896	4.0604	2.5039	2.3553	4.3359		4.9343	1.7800	4.3779	2.9761	3.6712
H15	2.8537	2.2005	3.2016	3.4812	1.0960	2.2207	3.9811	2.6896	3.8779	2.5039	4.0604	4.3359	2.3553	4.9343		4.3779	1.7800	3.6712	2.9761
H16	3.3763	3.2297	2.2102	2.2415	3.3183	2.6807	1.0951	4.2883	3.7563	4.2293	2.7220	2.9761	3.6712	1.7800	4.3779		3.3892	2.4153	2.3776
H17	3.3763	2.2102	3.2297	2.6807	1.0951	2.2415	3.3183	3.7563	4.2883	2.7220	4.2293	3.6712	2.9761	4.3779	1.7800	3.3892		2.3776	2.4153
H18	3.3763	2.2102	3.2297	1.0951	2.6807	3.3183	2.2415	4.2883	3.7563	2.7220	4.2293	1.7800	4.3779	2.9761	3.6712	2.4153	2.3776		3.3892
H19	3.3763	3.2297	2.2102	3.3183	2.2415	1.0951	2.6807	3.7563	4.2883	4.2293	2.7220	4.3779	1.7800	3.6712	2.9761	2.3776	2.4153	3.3892

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.649	C1	C2	C5	101.649
C1	C2	H10	116.447	C1	C3	C6	101.649
C1	C3	C7	101.649	C1	C3	H11	116.447
C2	C1	C3	94.680	C2	C1	H8	112.738
C2	C1	H9	112.738	C2	C4	C7	103.188
C2	C4	H12	110.600	C2	C4	H18	111.420
C2	C5	C6	103.188	C2	C5	H15	110.600
C2	C5	H17	111.420	C3	C1	H8	112.738
C3	C1	H9	112.738	C3	C6	C5	103.188
C3	C6	H13	110.600	C3	C6	H19	111.420
C3	C7	C4	103.188	C3	C7	H14	110.600
C3	C7	H16	111.420	C4	C2	C5	107.499
C4	C2	H10	114.060	C4	C7	H14	110.611
C4	C7	H16	112.313	C5	C2	H10	114.060
C5	C6	H13	110.611	C5	C6	H19	112.313
C6	C3	C7	107.499	C6	C3	H11	114.060
C6	C5	H15	110.611	C6	C5	H17	112.313
C7	C3	H11	114.060	C7	C4	H12	110.611
C7	C4	H18	112.313	H8	C1	H9	110.446
H12	C4	H18	108.655	H13	C6	H19	108.655
H14	C7	H16	108.655	H15	C5	H17	108.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)