CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-272.423508
Energy at 298.15K	-272.438643
HF Energy	-272.423508
Nuclear repulsion energy	326.574531

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3015	15.24
2	A₁	3172	3006	40.87
3	A₁	3115	2952	13.21
4	A₁	3095	2934	28.76
5	A₁	1585	1502	1.94
6	A₁	1539	1459	12.56
7	A₁	1377	1305	4.40
8	A₁	1324	1255	2.13
9	A₁	1206	1143	1.81
10	A₁	1028	975	0.02
11	A₁	949	899	2.68
12	A₁	903	856	1.85
13	A₁	841	797	0.00
14	A₁	778	737	1.36
15	A₁	430	408	0.04
16	A₂	3145	2981	0.00
17	A₂	3103	2941	0.00
18	A₂	1542	1461	0.00
19	A₂	1365	1294	0.00
20	A₂	1346	1276	0.00
21	A₂	1281	1214	0.00
22	A₂	1180	1118	0.00
23	A₂	998	946	0.00
24	A₂	983	932	0.00
25	A₂	570	540	0.00
26	A₂	162	154	0.00
27	B₁	3167	3002	32.57
28	B₁	3154	2989	10.39
29	B₁	3114	2952	61.10
30	B₁	1560	1479	11.52
31	B₁	1385	1313	1.36
32	B₁	1266	1200	5.92
33	B₁	1183	1122	0.22
34	B₁	1075	1019	0.54
35	B₁	975	924	0.75
36	B₁	907	860	1.50
37	B₁	825	782	0.84
38	B₁	455	431	0.01
39	B₂	3173	3007	55.13
40	B₂	3148	2984	3.44
41	B₂	3102	2940	43.98
42	B₂	1558	1477	5.89
43	B₂	1384	1312	9.09
44	B₂	1341	1271	0.27
45	B₂	1312	1244	2.53
46	B₂	1208	1145	0.19
47	B₂	1123	1065	0.55
48	B₂	996	944	0.69
49	B₂	838	794	3.97
50	B₂	789	748	0.04
51	B₂	362	343	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39798.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 37721.4 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 wB97X-D/3-21G*

A	B	C
0.12197	0.10670	0.09232

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.399
C2	0.000	1.138	0.347
C3	0.000	-1.138	0.347
C4	1.250	0.785	-0.499
C5	-1.250	0.785	-0.499
C6	-1.250	-0.785	-0.499
C7	1.250	-0.785	-0.499
H8	-0.895	0.000	2.029
H9	0.895	0.000	2.029
H10	0.000	2.156	0.738
H11	0.000	-2.156	0.738
H12	2.157	1.175	-0.026
H13	-2.157	-1.175	-0.026
H14	2.157	-1.175	-0.026
H15	-2.157	1.175	-0.026
H16	1.185	-1.203	-1.507
H17	-1.185	1.203	-1.507
H18	1.185	1.203	-1.507
H19	-1.185	-1.203	-1.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5498	1.5498	2.4044	2.4044	2.4044	2.4044	1.0948	1.0948	2.2552	2.2552	2.8400	2.8400	2.8400	2.8400	3.3618	3.3618	3.3618	3.3618
C2	1.5498		2.2764	1.5503	1.5503	2.4450	2.4450	2.2194	2.2194	1.0906	3.3176	2.1897	3.1853	3.1853	2.1897	3.2138	2.2021	2.2021	3.2138
C3	1.5498	2.2764		2.4450	2.4450	1.5503	1.5503	2.2194	2.2194	3.3176	1.0906	3.1853	2.1897	2.1897	3.1853	2.2021	3.2138	3.2138	2.2021
C4	2.4044	1.5503	2.4450		2.5006	2.9527	1.5702	3.4073	2.6705	2.2302	3.4271	1.0949	3.9597	2.2113	3.4624	2.2308	2.6693	1.0941	3.3022
C5	2.4044	1.5503	2.4450	2.5006		1.5702	2.9527	2.6705	3.4073	2.2302	3.4271	3.4624	2.2113	3.9597	1.0949	3.3022	1.0941	2.6693	2.2308
C6	2.4044	2.4450	1.5503	2.9527	1.5702		2.5006	2.6705	3.4073	3.4271	2.2302	3.9597	1.0949	3.4624	2.2113	2.6693	2.2308	3.3022	1.0941
C7	2.4044	2.4450	1.5503	1.5702	2.9527	2.5006		3.4073	2.6705	3.4271	2.2302	2.2113	3.4624	1.0949	3.9597	1.0941	3.3022	2.2308	2.6693
H8	1.0948	2.2194	2.2194	3.4073	2.6705	2.6705	3.4073		1.7909	2.6678	2.6678	3.8630	2.6825	3.8630	2.6825	4.2761	3.7469	4.2761	3.7469
H9	1.0948	2.2194	2.2194	2.6705	3.4073	3.4073	2.6705	1.7909		2.6678	2.6678	2.6825	3.8630	2.6825	3.8630	3.7469	4.2761	3.7469	4.2761
H10	2.2552	1.0906	3.3176	2.2302	2.2302	3.4271	3.4271	2.6678	2.6678		4.3126	2.4901	4.0420	4.0420	2.4901	4.2115	2.7124	2.7124	4.2115
H11	2.2552	3.3176	1.0906	3.4271	3.4271	2.2302	2.2302	2.6678	2.6678	4.3126		4.0420	2.4901	2.4901	4.0420	2.7124	4.2115	4.2115	2.7124
H12	2.8400	2.1897	3.1853	1.0949	3.4624	3.9597	2.2113	3.8630	2.6825	2.4901	4.0420		4.9136	2.3507	4.3148	2.9664	3.6566	1.7725	4.3621
H13	2.8400	3.1853	2.1897	3.9597	2.2113	1.0949	3.4624	2.6825	3.8630	4.0420	2.4901	4.9136		4.3148	2.3507	3.6566	2.9664	4.3621	1.7725
H14	2.8400	3.1853	2.1897	2.2113	3.9597	3.4624	1.0949	3.8630	2.6825	4.0420	2.4901	2.3507	4.3148		4.9136	1.7725	4.3621	2.9664	3.6566
H15	2.8400	2.1897	3.1853	3.4624	1.0949	2.2113	3.9597	2.6825	3.8630	2.4901	4.0420	4.3148	2.3507	4.9136		4.3621	1.7725	3.6566	2.9664
H16	3.3618	3.2138	2.2021	2.2308	3.3022	2.6693	1.0941	4.2761	3.7469	4.2115	2.7124	2.9664	3.6566	1.7725	4.3621		3.3783	2.4070	2.3706
H17	3.3618	2.2021	3.2138	2.6693	1.0941	2.2308	3.3022	3.7469	4.2761	2.7124	4.2115	3.6566	2.9664	4.3621	1.7725	3.3783		2.3706	2.4070
H18	3.3618	2.2021	3.2138	1.0941	2.6693	3.3022	2.2308	4.2761	3.7469	2.7124	4.2115	1.7725	4.3621	2.9664	3.6566	2.4070	2.3706		3.3783
H19	3.3618	3.2138	2.2021	3.3022	2.2308	1.0941	2.6693	3.7469	4.2761	4.2115	2.7124	4.3621	1.7725	3.6566	2.9664	2.3706	2.4070	3.3783

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.716	C1	C2	C5	101.716
C1	C2	H10	116.240	C1	C3	C6	101.716
C1	C3	C7	101.716	C1	C3	H11	116.240
C2	C1	C3	94.514	C2	C1	H8	112.985
C2	C1	H9	112.985	C2	C4	C7	103.165
C2	C4	H12	110.565	C2	C4	H18	111.600
C2	C5	C6	103.165	C2	C5	H15	110.565
C2	C5	H17	111.600	C3	C1	H8	112.985
C3	C1	H9	112.985	C3	C6	C5	103.165
C3	C6	H13	110.565	C3	C6	H19	111.600
C3	C7	C4	103.165	C3	C7	H14	110.565
C3	C7	H16	111.600	C4	C2	C5	107.506
C4	C2	H10	114.098	C4	C7	H14	110.879
C4	C7	H16	112.482	C5	C2	H10	114.098
C5	C6	H13	110.879	C5	C6	H19	112.482
C6	C3	C7	107.506	C6	C3	H11	114.098
C6	C5	H15	110.879	C6	C5	H17	112.482
C7	C3	H11	114.098	C7	C4	H12	110.879
C7	C4	H18	112.482	H8	C1	H9	109.752
H12	C4	H18	108.134	H13	C6	H19	108.134
H14	C7	H16	108.134	H15	C5	H17	108.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	-0.299
3	C	-0.299
4	C	-0.377
5	C	-0.377
6	C	-0.377
7	C	-0.377
8	H	0.205
9	H	0.205
10	H	0.199
11	H	0.199
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.205
17	H	0.205
18	H	0.205
19	H	0.205

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.062	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.517	0.000	0.000
y	0.000	-44.742	0.000
z	0.000	0.000	-44.374

Traceless
	x	y	z
x	0.041	0.000	0.000
y	0.000	-0.296	0.000
z	0.000	0.000	0.255

Polar
3z²-r²	0.510
x²-y²	0.225
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.728	0.000	0.000
y	0.000	9.248	0.000
z	0.000	0.000	9.163

<r²> (average value of r²) Å²

<r²>	179.657
(<r²>)^1/2	13.404

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)