CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-270.514959
Energy at 298.15K	-270.529487
Nuclear repulsion energy	320.519565

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3356	3105	11.27
2	A₁	3301	3054	1.38
3	A₁	3244	3001	0.47
4	A₁	3242	3000	7.19
5	A₁	1647	1524	0.11
6	A₁	1620	1499	0.23
7	A₁	1427	1320	0.30
8	A₁	1356	1255	1.75
9	A₁	1217	1126	1.30
10	A₁	1059	980	0.00
11	A₁	966	894	0.46
12	A₁	920	851	1.20
13	A₁	852	789	0.30
14	A₁	780	722	1.08
15	A₁	405	374	0.09
16	A₂	3345	3095	0.00
17	A₂	3239	2997	0.00
18	A₂	1622	1501	0.00
19	A₂	1405	1300	0.00
20	A₂	1375	1272	0.00
21	A₂	1301	1204	0.00
22	A₂	1188	1099	0.00
23	A₂	1022	945	0.00
24	A₂	1002	927	0.00
25	A₂	571	528	0.00
26	A₂	180	167	0.00
27	B₁	3363	3111	6.44
28	B₁	3353	3102	2.54
29	B₁	3243	3001	12.83
30	B₁	1634	1512	0.21
31	B₁	1423	1316	6.92
32	B₁	1318	1220	0.91
33	B₁	1179	1091	0.31
34	B₁	1100	1017	0.38
35	B₁	1003	928	1.08
36	B₁	940	870	0.14
37	B₁	838	775	0.73
38	B₁	450	416	0.18
39	B₂	3346	3096	0.00
40	B₂	3295	3049	10.31
41	B₂	3238	2996	10.05
42	B₂	1630	1508	0.00
43	B₂	1433	1326	0.05
44	B₂	1351	1250	0.01
45	B₂	1342	1242	0.35
46	B₂	1255	1161	0.24
47	B₂	1143	1057	0.04
48	B₂	1013	937	0.06
49	B₂	858	794	0.91
50	B₂	784	726	0.01
51	B₂	343	318	0.09

Unscaled Zero Point Vibrational Energy (zpe) 41256.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 38170.3 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 BLYP/STO-3G

A	B	C
0.11806	0.10225	0.08862

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.423
C2	0.000	1.158	0.351
C3	0.000	-1.158	0.351
C4	1.282	0.797	-0.506
C5	-1.282	0.797	-0.506
C6	-1.282	-0.797	-0.506
C7	1.282	-0.797	-0.506
H8	-0.907	0.000	2.063
H9	0.907	0.000	2.063
H10	0.000	2.197	0.746
H11	0.000	-2.197	0.746
H12	2.200	1.193	-0.023
H13	-2.200	-1.193	-0.023
H14	2.200	-1.193	-0.023
H15	-2.200	1.193	-0.023
H16	1.224	-1.217	-1.532
H17	-1.224	1.217	-1.532
H18	1.224	1.217	-1.532
H19	-1.224	-1.217	-1.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5780	1.5780	2.4498	2.4498	2.4498	2.4498	1.1102	1.1102	2.2987	2.2987	2.8906	2.8906	2.8906	2.8906	3.4224	3.4224	3.4224	3.4224
C2	1.5780		2.3151	1.5840	1.5840	2.4896	2.4896	2.2571	2.2571	1.1117	3.3774	2.2321	3.2416	3.2416	2.2321	3.2683	2.2466	2.2466	3.2683
C3	1.5780	2.3151		2.4896	2.4896	1.5840	1.5840	2.2571	2.2571	3.3774	1.1117	3.2416	2.2321	2.2321	3.2416	2.2466	3.2683	3.2683	2.2466
C4	2.4498	1.5840	2.4896		2.5648	3.0196	1.5936	3.4684	2.7158	2.2741	3.4889	1.1107	4.0403	2.2444	3.5384	2.2608	2.7408	1.1102	3.3749
C5	2.4498	1.5840	2.4896	2.5648		1.5936	3.0196	2.7158	3.4684	2.2741	3.4889	3.5384	2.2444	4.0403	1.1107	3.3749	1.1102	2.7408	2.2608
C6	2.4498	2.4896	1.5840	3.0196	1.5936		2.5648	2.7158	3.4684	3.4889	2.2741	4.0403	1.1107	3.5384	2.2444	2.7408	2.2608	3.3749	1.1102
C7	2.4498	2.4896	1.5840	1.5936	3.0196	2.5648		3.4684	2.7158	3.4889	2.2741	2.2444	3.5384	1.1107	4.0403	1.1102	3.3749	2.2608	2.7408
H8	1.1102	2.2571	2.2571	3.4684	2.7158	2.7158	3.4684		1.8145	2.7172	2.7172	3.9282	2.7286	3.9282	2.7286	4.3529	3.8087	4.3529	3.8087
H9	1.1102	2.2571	2.2571	2.7158	3.4684	3.4684	2.7158	1.8145		2.7172	2.7172	2.7286	3.9282	2.7286	3.9282	3.8087	4.3529	3.8087	4.3529
H10	2.2987	1.1117	3.3774	2.2741	2.2741	3.4889	3.4889	2.7172	2.7172		4.3933	2.5374	4.1139	4.1139	2.5374	4.2825	2.7654	2.7654	4.2825
H11	2.2987	3.3774	1.1117	3.4889	3.4889	2.2741	2.2741	2.7172	2.7172	4.3933		4.1139	2.5374	2.5374	4.1139	2.7654	4.2825	4.2825	2.7654
H12	2.8906	2.2321	3.2416	1.1107	3.5384	4.0403	2.2444	3.9282	2.7286	2.5374	4.1139		5.0063	2.3868	4.4007	3.0069	3.7425	1.7979	4.4514
H13	2.8906	3.2416	2.2321	4.0403	2.2444	1.1107	3.5384	2.7286	3.9282	4.1139	2.5374	5.0063		4.4007	2.3868	3.7425	3.0069	4.4514	1.7979
H14	2.8906	3.2416	2.2321	2.2444	4.0403	3.5384	1.1107	3.9282	2.7286	4.1139	2.5374	2.3868	4.4007		5.0063	1.7979	4.4514	3.0069	3.7425
H15	2.8906	2.2321	3.2416	3.5384	1.1107	2.2444	4.0403	2.7286	3.9282	2.5374	4.1139	4.4007	2.3868	5.0063		4.4514	1.7979	3.7425	3.0069
H16	3.4224	3.2683	2.2466	2.2608	3.3749	2.7408	1.1102	4.3529	3.8087	4.2825	2.7654	3.0069	3.7425	1.7979	4.4514		3.4521	2.4338	2.4482
H17	3.4224	2.2466	3.2683	2.7408	1.1102	2.2608	3.3749	3.8087	4.3529	2.7654	4.2825	3.7425	3.0069	4.4514	1.7979	3.4521		2.4482	2.4338
H18	3.4224	2.2466	3.2683	1.1102	2.7408	3.3749	2.2608	4.3529	3.8087	2.7654	4.2825	1.7979	4.4514	3.0069	3.7425	2.4338	2.4482		3.4521
H19	3.4224	3.2683	2.2466	3.3749	2.2608	1.1102	2.7408	3.8087	4.3529	4.2825	2.7654	4.4514	1.7979	3.7425	3.0069	2.4482	2.4338	3.4521

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.570	C1	C2	C5	101.570
C1	C2	H10	116.372	C1	C3	C6	101.570
C1	C3	C7	101.570	C1	C3	H11	116.372
C2	C1	C3	94.374	C2	C1	H8	113.058
C2	C1	H9	113.058	C2	C4	C7	103.164
C2	C4	H12	110.625	C2	C4	H18	111.792
C2	C5	C6	103.164	C2	C5	H15	110.625
C2	C5	H17	111.792	C3	C1	H8	113.058
C3	C1	H9	113.058	C3	C6	C5	103.164
C3	C6	H13	110.625	C3	C6	H19	111.792
C3	C7	C4	103.164	C3	C7	H14	110.625
C3	C7	H16	111.792	C4	C2	C5	108.118
C4	C2	H10	113.898	C4	C7	H14	110.919
C4	C7	H16	112.233	C5	C2	H10	113.898
C5	C6	H13	110.919	C5	C6	H19	112.233
C6	C3	C7	108.118	C6	C3	H11	113.898
C6	C5	H15	110.919	C6	C5	H17	112.233
C7	C3	H11	113.898	C7	C4	H12	110.919
C7	C4	H18	112.233	H8	C1	H9	109.617
H12	C4	H18	108.099	H13	C6	H19	108.099
H14	C7	H16	108.099	H15	C5	H17	108.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.051
3	C	-0.051
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	C	-0.134
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064
17	H	0.064
18	H	0.064
19	H	0.064

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	0.021	0.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.862	0.000	0.000
y	0.000	-42.166	0.000
z	0.000	0.000	-41.751

Traceless
	x	y	z
x	0.096	0.000	0.000
y	0.000	-0.360	0.000
z	0.000	0.000	0.263

Polar
3z²-r²	0.527
x²-y²	0.304
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	5.847	0.000	0.000
y	0.000	5.601	0.000
z	0.000	0.000	5.472

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)