CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-272.142250
Energy at 298.15K	-272.157677
HF Energy	-272.142250
Nuclear repulsion energy	329.053230

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2938	122.10
2	A₁	3229	2934	28.22
3	A₁	3188	2897	16.23
4	A₁	3176	2885	54.86
5	A₁	1656	1505	0.21
6	A₁	1624	1475	4.40
7	A₁	1476	1341	1.56
8	A₁	1413	1284	0.65
9	A₁	1267	1151	1.00
10	A₁	1072	974	0.02
11	A₁	990	900	1.25
12	A₁	940	855	0.86
13	A₁	879	799	0.19
14	A₁	814	740	0.79
15	A₁	429	390	0.00
16	A₂	3199	2907	0.00
17	A₂	3172	2882	0.00
18	A₂	1609	1462	0.00
19	A₂	1458	1325	0.00
20	A₂	1428	1298	0.00
21	A₂	1348	1225	0.00
22	A₂	1236	1123	0.00
23	A₂	1042	947	0.00
24	A₂	1026	933	0.00
25	A₂	588	534	0.00
26	A₂	169	153	0.00
27	B₁	3225	2930	93.57
28	B₁	3216	2922	7.47
29	B₁	3187	2896	115.51
30	B₁	1633	1484	3.92
31	B₁	1473	1338	0.06
32	B₁	1370	1244	2.03
33	B₁	1217	1105	0.19
34	B₁	1120	1018	0.23
35	B₁	1038	943	0.46
36	B₁	953	866	0.79
37	B₁	862	783	0.32
38	B₁	482	438	0.03
39	B₂	3222	2927	138.98
40	B₂	3205	2912	18.03
41	B₂	3173	2883	58.99
42	B₂	1622	1474	1.08
43	B₂	1475	1340	1.50
44	B₂	1408	1280	0.49
45	B₂	1391	1264	0.50
46	B₂	1309	1190	0.15
47	B₂	1192	1083	0.24
48	B₂	1031	937	0.44
49	B₂	874	794	1.84
50	B₂	824	749	0.05
51	B₂	360	327	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41262.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 37490.9 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 HF/TZVP

A	B	C
0.12468	0.10791	0.09315

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

Geometric Data calculated at HF/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.127	0.335
C3	0.000	-1.127	0.335
C4	1.252	0.776	-0.489
C5	-1.252	0.776	-0.489
C6	-1.252	-0.776	-0.489
C7	1.252	-0.776	-0.489
H8	-0.883	0.000	2.009
H9	0.883	0.000	2.009
H10	0.000	2.136	0.725
H11	0.000	-2.136	0.725
H12	2.146	1.172	-0.021
H13	-2.146	-1.172	-0.021
H14	2.146	-1.172	-0.021
H15	-2.146	1.172	-0.021
H16	1.205	-1.192	-1.488
H17	-1.205	1.192	-1.488
H18	1.205	1.192	-1.488
H19	-1.205	-1.192	-1.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5367	1.5367	2.3793	2.3793	2.3793	2.3793	1.0843	1.0843	2.2338	2.2338	2.8180	2.8180	2.8180	2.8180	3.3313	3.3313	3.3313	3.3313
C2	1.5367		2.2543	1.5392	1.5392	2.4226	2.4226	2.2027	2.2027	1.0813	3.2860	2.1759	3.1650	3.1650	2.1759	3.1869	2.1864	2.1864	3.1869
C3	1.5367	2.2543		2.4226	2.4226	1.5392	1.5392	2.2027	2.2027	3.2860	1.0813	3.1650	2.1759	2.1759	3.1650	2.1864	3.1869	3.1869	2.1864
C4	2.3793	1.5392	2.4226		2.5036	2.9460	1.5527	3.3763	2.6417	2.2109	3.3941	1.0838	3.9445	2.1939	3.4526	2.2083	2.6845	1.0835	3.3029
C5	2.3793	1.5392	2.4226	2.5036		1.5527	2.9460	2.6417	3.3763	2.2109	3.3941	3.4526	2.1939	3.9445	1.0838	3.3029	1.0835	2.6845	2.2083
C6	2.3793	2.4226	1.5392	2.9460	1.5527		2.5036	2.6417	3.3763	3.3941	2.2109	3.9445	1.0838	3.4526	2.1939	2.6845	2.2083	3.3029	1.0835
C7	2.3793	2.4226	1.5392	1.5527	2.9460	2.5036		3.3763	2.6417	3.3941	2.2109	2.1939	3.4526	1.0838	3.9445	1.0835	3.3029	2.2083	2.6845
H8	1.0843	2.2027	2.2027	3.3763	2.6417	2.6417	3.3763		1.7657	2.6438	2.6438	3.8301	2.6629	3.8301	2.6629	4.2439	3.7090	4.2439	3.7090
H9	1.0843	2.2027	2.2027	2.6417	3.3763	3.3763	2.6417	1.7657		2.6438	2.6438	2.6629	3.8301	2.6629	3.8301	3.7090	4.2439	3.7090	4.2439
H10	2.2338	1.0813	3.2860	2.2109	2.2109	3.3941	3.3941	2.6438	2.6438		4.2714	2.4682	4.0126	4.0126	2.4682	4.1743	2.6906	2.6906	4.1743
H11	2.2338	3.2860	1.0813	3.3941	3.3941	2.2109	2.2109	2.6438	2.6438	4.2714		4.0126	2.4682	2.4682	4.0126	2.6906	4.1743	4.1743	2.6906
H12	2.8180	2.1759	3.1650	1.0838	3.4526	3.9445	2.1939	3.8301	2.6629	2.4682	4.0126		4.8902	2.3434	4.2921	2.9371	3.6579	1.7430	4.3553
H13	2.8180	3.1650	2.1759	3.9445	2.1939	1.0838	3.4526	2.6629	3.8301	4.0126	2.4682	4.8902		4.2921	2.3434	3.6579	2.9371	4.3553	1.7430
H14	2.8180	3.1650	2.1759	2.1939	3.9445	3.4526	1.0838	3.8301	2.6629	4.0126	2.4682	2.3434	4.2921		4.8902	1.7430	4.3553	2.9371	3.6579
H15	2.8180	2.1759	3.1650	3.4526	1.0838	2.1939	3.9445	2.6629	3.8301	2.4682	4.0126	4.2921	2.3434	4.8902		4.3553	1.7430	3.6579	2.9371
H16	3.3313	3.1869	2.1864	2.2083	3.3029	2.6845	1.0835	4.2439	3.7090	4.1743	2.6906	2.9371	3.6579	1.7430	4.3553		3.3900	2.3847	2.4095
H17	3.3313	2.1864	3.1869	2.6845	1.0835	2.2083	3.3029	3.7090	4.2439	2.6906	4.1743	3.6579	2.9371	4.3553	1.7430	3.3900		2.4095	2.3847
H18	3.3313	2.1864	3.1869	1.0835	2.6845	3.3029	2.2083	4.2439	3.7090	2.6906	4.1743	1.7430	4.3553	2.9371	3.6579	2.3847	2.4095		3.3900
H19	3.3313	3.1869	2.1864	3.3029	2.2083	1.0835	2.6845	3.7090	4.2439	4.1743	2.6906	4.3553	1.7430	3.6579	2.9371	2.4095	2.3847	3.3900

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.345	C1	C2	C5	101.345
C1	C2	H10	116.052	C1	C3	C6	101.345
C1	C3	C7	101.345	C1	C3	H11	116.052
C2	C1	C3	94.362	C2	C1	H8	113.241
C2	C1	H9	113.241	C2	C4	C7	103.174
C2	C4	H12	110.916	C2	C4	H18	111.776
C2	C5	C6	103.174	C2	C5	H15	110.916
C2	C5	H17	111.776	C3	C1	H8	113.241
C3	C1	H9	113.241	C3	C6	C5	103.174
C3	C6	H13	110.916	C3	C6	H19	111.776
C3	C7	C4	103.174	C3	C7	H14	110.916
C3	C7	H16	111.776	C4	C2	C5	108.836
C4	C2	H10	113.927	C4	C7	H14	111.394
C4	C7	H16	112.578	C5	C2	H10	113.927
C5	C6	H13	111.394	C5	C6	H19	112.578
C6	C3	C7	108.836	C6	C3	H11	113.927
C6	C5	H15	111.394	C6	C5	H17	112.578
C7	C3	H11	113.927	C7	C4	H12	111.394
C7	C4	H18	112.578	H8	C1	H9	109.021
H12	C4	H18	107.076	H13	C6	H19	107.076
H14	C7	H16	107.076	H15	C5	H17	107.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.463
2	C	0.223
3	C	0.223
4	C	-0.303
5	C	-0.303
6	C	-0.303
7	C	-0.303
8	H	0.100
9	H	0.100
10	H	0.148
11	H	0.148
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.085
17	H	0.085
18	H	0.085
19	H	0.085

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	0.074	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.463	0.000	0.000
y	0.000	-45.682	0.000
z	0.000	0.000	-45.214

Traceless
	x	y	z
x	-0.015	0.000	0.000
y	0.000	-0.343	0.000
z	0.000	0.000	0.358

Polar
3z²-r²	0.716
x²-y²	0.219
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	10.754	0.000	0.000
y	0.000	10.385	0.000
z	0.000	0.000	10.115

<r²> (average value of r²) Å²

<r²>	178.298
(<r²>)^1/2	13.353

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)