CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-273.808548
Energy at 298.15K	-273.823396
HF Energy	-273.808548
Nuclear repulsion energy	326.236689

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3004	122.95
2	A₁	3049	2997	0.66
3	A₁	3004	2952	13.51
4	A₁	2995	2944	69.15
5	A₁	1504	1478	0.22
6	A₁	1470	1444	5.16
7	A₁	1316	1293	1.06
8	A₁	1257	1236	0.84
9	A₁	1141	1122	0.66
10	A₁	983	966	0.07
11	A₁	912	896	1.58
12	A₁	865	850	1.16
13	A₁	807	793	0.08
14	A₁	745	732	0.71
15	A₁	403	396	0.00
16	A₂	3031	2979	0.00
17	A₂	2991	2940	0.00
18	A₂	1459	1434	0.00
19	A₂	1297	1274	0.00
20	A₂	1273	1251	0.00
21	A₂	1212	1191	0.00
22	A₂	1118	1099	0.00
23	A₂	947	931	0.00
24	A₂	940	923	0.00
25	A₂	538	529	0.00
26	A₂	163	160	0.00
27	B₁	3052	3000	79.39
28	B₁	3047	2995	2.45
29	B₁	3002	2951	122.65
30	B₁	1478	1453	4.11
31	B₁	1318	1296	0.27
32	B₁	1209	1188	2.37
33	B₁	1109	1090	0.04
34	B₁	1019	1002	0.43
35	B₁	942	926	0.33
36	B₁	877	862	1.18
37	B₁	792	778	0.26
38	B₁	450	442	0.04
39	B₂	3044	2991	114.66
40	B₂	3033	2981	17.98
41	B₂	2991	2940	72.96
42	B₂	1473	1448	1.13
43	B₂	1315	1292	0.83
44	B₂	1260	1238	0.04
45	B₂	1244	1222	0.79
46	B₂	1156	1136	0.28
47	B₂	1070	1052	0.19
48	B₂	947	930	0.48
49	B₂	808	794	2.01
50	B₂	751	738	0.11
51	B₂	342	337	0.17

Unscaled Zero Point Vibrational Energy (zpe) 38100.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 37445.4 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 B97D3/6-31+G**

A	B	C
0.12239	0.10631	0.09182

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.392
C2	0.000	1.136	0.342
C3	0.000	-1.136	0.342
C4	1.257	0.784	-0.495
C5	-1.257	0.784	-0.495
C6	-1.257	-0.784	-0.495
C7	1.257	-0.784	-0.495
H8	-0.895	0.000	2.031
H9	0.895	0.000	2.031
H10	0.000	2.160	0.735
H11	0.000	-2.160	0.735
H12	2.165	1.180	-0.018
H13	-2.165	-1.180	-0.018
H14	2.165	-1.180	-0.018
H15	-2.165	1.180	-0.018
H16	1.206	-1.208	-1.508
H17	-1.206	1.208	-1.508
H18	1.206	1.208	-1.508
H19	-1.206	-1.208	-1.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5468	1.5468	2.3988	2.3988	2.3988	2.3988	1.0998	1.0998	2.2578	2.2578	2.8405	2.8405	2.8405	2.8405	3.3644	3.3644	3.3644	3.3644
C2	1.5468		2.2712	1.5501	1.5501	2.4424	2.4424	2.2235	2.2235	1.0974	3.3191	2.1951	3.1907	3.1907	2.1951	3.2195	2.2088	2.2088	3.2195
C3	1.5468	2.2712		2.4424	2.4424	1.5501	1.5501	2.2235	2.2235	3.3191	1.0974	3.1907	2.1951	2.1951	3.1907	2.2088	3.2195	3.2195	2.2088
C4	2.3988	1.5501	2.4424		2.5139	2.9632	1.5687	3.4095	2.6691	2.2326	3.4295	1.0994	3.9746	2.2163	3.4776	2.2355	2.6964	1.0990	3.3257
C5	2.3988	1.5501	2.4424	2.5139		1.5687	2.9632	2.6691	3.4095	2.2326	3.4295	3.4776	2.2163	3.9746	1.0994	3.3257	1.0990	2.6964	2.2355
C6	2.3988	2.4424	1.5501	2.9632	1.5687		2.5139	2.6691	3.4095	3.4295	2.2326	3.9746	1.0994	3.4776	2.2163	2.6964	2.2355	3.3257	1.0990
C7	2.3988	2.4424	1.5501	1.5687	2.9632	2.5139		3.4095	2.6691	3.4295	2.2326	2.2163	3.4776	1.0994	3.9746	1.0990	3.3257	2.2355	2.6964
H8	1.0998	2.2235	2.2235	3.4095	2.6691	2.6691	3.4095		1.7904	2.6733	2.6733	3.8673	2.6840	3.8673	2.6840	4.2887	3.7516	4.2887	3.7516
H9	1.0998	2.2235	2.2235	2.6691	3.4095	3.4095	2.6691	1.7904		2.6733	2.6733	2.6840	3.8673	2.6840	3.8673	3.7516	4.2887	3.7516	4.2887
H10	2.2578	1.0974	3.3191	2.2326	2.2326	3.4295	3.4295	2.6733	2.6733		4.3202	2.4928	4.0514	4.0514	2.4928	4.2221	2.7183	2.7183	4.2221
H11	2.2578	3.3191	1.0974	3.4295	3.4295	2.2326	2.2326	2.6733	2.6733	4.3202		4.0514	2.4928	2.4928	4.0514	2.7183	4.2221	4.2221	2.7183
H12	2.8405	2.1951	3.1907	1.0994	3.4776	3.9746	2.2163	3.8673	2.6840	2.4928	4.0514		4.9318	2.3609	4.3300	2.9736	3.6854	1.7717	4.3915
H13	2.8405	3.1907	2.1951	3.9746	2.2163	1.0994	3.4776	2.6840	3.8673	4.0514	2.4928	4.9318		4.3300	2.3609	3.6854	2.9736	4.3915	1.7717
H14	2.8405	3.1907	2.1951	2.2163	3.9746	3.4776	1.0994	3.8673	2.6840	4.0514	2.4928	2.3609	4.3300		4.9318	1.7717	4.3915	2.9736	3.6854
H15	2.8405	2.1951	3.1907	3.4776	1.0994	2.2163	3.9746	2.6840	3.8673	2.4928	4.0514	4.3300	2.3609	4.9318		4.3915	1.7717	3.6854	2.9736
H16	3.3644	3.2195	2.2088	2.2355	3.3257	2.6964	1.0990	4.2887	3.7516	4.2221	2.7183	2.9736	3.6854	1.7717	4.3915		3.4136	2.4158	2.4118
H17	3.3644	2.2088	3.2195	2.6964	1.0990	2.2355	3.3257	3.7516	4.2887	2.7183	4.2221	3.6854	2.9736	4.3915	1.7717	3.4136		2.4118	2.4158
H18	3.3644	2.2088	3.2195	1.0990	2.6964	3.3257	2.2355	4.2887	3.7516	2.7183	4.2221	1.7717	4.3915	2.9736	3.6854	2.4158	2.4118		3.4136
H19	3.3644	3.2195	2.2088	3.3257	2.2355	1.0990	2.6964	3.7516	4.2887	4.2221	2.7183	4.3915	1.7717	3.6854	2.9736	2.4118	2.4158	3.4136

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.524	C1	C2	C5	101.524
C1	C2	H10	116.209	C1	C3	C6	101.524
C1	C3	C7	101.524	C1	C3	H11	116.209
C2	C1	C3	94.419	C2	C1	H8	113.276
C2	C1	H9	113.276	C2	C4	C7	103.082
C2	C4	H12	110.813	C2	C4	H18	111.907
C2	C5	C6	103.082	C2	C5	H15	110.813
C2	C5	H17	111.907	C3	C1	H8	113.276
C3	C1	H9	113.276	C3	C6	C5	103.082
C3	C6	H13	110.813	C3	C6	H19	111.907
C3	C7	C4	103.082	C3	C7	H14	110.813
C3	C7	H16	111.907	C4	C2	C5	108.505
C4	C2	H10	113.849	C4	C7	H14	111.099
C4	C7	H16	112.753	C5	C2	H10	113.849
C5	C6	H13	111.099	C5	C6	H19	112.753
C6	C3	C7	108.505	C6	C3	H11	113.849
C6	C5	H15	111.099	C6	C5	H17	112.753
C7	C3	H11	113.849	C7	C4	H12	111.099
C7	C4	H18	112.753	H8	C1	H9	108.860
H12	C4	H18	107.241	H13	C6	H19	107.241
H14	C7	H16	107.241	H15	C5	H17	107.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	0.198
3	C	0.198
4	C	-0.396
5	C	-0.396
6	C	-0.396
7	C	-0.396
8	H	0.144
9	H	0.144
10	H	0.123
11	H	0.123
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.140
17	H	0.140
18	H	0.140
19	H	0.140

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	0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.631	0.000	0.000
y	0.000	-45.903	0.000
z	0.000	0.000	-45.414

Traceless
	x	y	z
x	0.028	0.000	0.000
y	0.000	-0.381	0.000
z	0.000	0.000	0.353

Polar
3z²-r²	0.705
x²-y²	0.273
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	11.876	0.000	0.000
y	0.000	11.520	0.000
z	0.000	0.000	11.163

<r²> (average value of r²) Å²

<r²>	180.896
(<r²>)^1/2	13.450

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)