CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-273.878593
Energy at 298.15K	-273.893574
Nuclear repulsion energy	327.843890

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2989	93.39
2	A₁	3117	2982	0.28
3	A₁	3073	2940	12.02
4	A₁	3065	2932	45.96
5	A₁	1550	1483	0.19
6	A₁	1514	1448	5.46
7	A₁	1364	1305	0.92
8	A₁	1305	1249	0.88
9	A₁	1177	1126	1.30
10	A₁	1024	980	0.07
11	A₁	947	906	1.08
12	A₁	897	858	1.09
13	A₁	831	795	0.01
14	A₁	767	733	0.80
15	A₁	404	386	0.00
16	A₂	3099	2965	0.00
17	A₂	3061	2929	0.00
18	A₂	1506	1441	0.00
19	A₂	1347	1289	0.00
20	A₂	1315	1258	0.00
21	A₂	1249	1195	0.00
22	A₂	1151	1101	0.00
23	A₂	982	940	0.00
24	A₂	965	924	0.00
25	A₂	547	523	0.00
26	A₂	166	159	0.00
27	B₁	3120	2985	60.13
28	B₁	3114	2980	3.99
29	B₁	3072	2939	86.11
30	B₁	1527	1461	4.44
31	B₁	1364	1305	0.24
32	B₁	1258	1203	2.34
33	B₁	1142	1092	0.16
34	B₁	1053	1007	0.08
35	B₁	976	934	0.75
36	B₁	918	878	0.74
37	B₁	809	774	0.33
38	B₁	450	430	0.01
39	B₂	3112	2978	88.04
40	B₂	3101	2967	12.89
41	B₂	3061	2928	53.28
42	B₂	1520	1454	1.19
43	B₂	1361	1302	0.89
44	B₂	1301	1245	0.00
45	B₂	1288	1232	0.73
46	B₂	1202	1150	0.23
47	B₂	1100	1052	0.09
48	B₂	977	935	0.39
49	B₂	839	803	1.64
50	B₂	774	741	0.02
51	B₂	341	326	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39162.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37466.9 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 B3PW91/6-31G*

A	B	C
0.12372	0.10738	0.09275

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.384
C2	0.000	1.129	0.339
C3	0.000	-1.129	0.339
C4	1.250	0.779	-0.492
C5	-1.250	0.779	-0.492
C6	-1.250	-0.779	-0.492
C7	1.250	-0.779	-0.492
H8	-0.892	0.000	2.022
H9	0.892	0.000	2.022
H10	0.000	2.152	0.730
H11	0.000	-2.152	0.730
H12	2.156	1.174	-0.016
H13	-2.156	-1.174	-0.016
H14	2.156	-1.174	-0.016
H15	-2.156	1.174	-0.016
H16	1.204	-1.204	-1.501
H17	-1.204	1.204	-1.501
H18	1.204	1.204	-1.501
H19	-1.204	-1.204	-1.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5383	1.5383	2.3850	2.3850	2.3850	2.3850	1.0970	1.0970	2.2488	2.2488	2.8263	2.8263	2.8263	2.8263	3.3500	3.3500	3.3500	3.3500
C2	1.5383		2.2590	1.5417	1.5417	2.4286	2.4286	2.2146	2.2146	1.0946	3.3045	2.1859	3.1751	3.1751	2.1859	3.2068	2.2007	2.2007	3.2068
C3	1.5383	2.2590		2.4286	2.4286	1.5417	1.5417	2.2146	2.2146	3.3045	1.0946	3.1751	2.1859	2.1859	3.1751	2.2007	3.2068	3.2068	2.2007
C4	2.3850	1.5417	2.4286		2.5009	2.9469	1.5587	3.3939	2.6567	2.2229	3.4131	1.0965	3.9556	2.2049	3.4623	2.2261	2.6879	1.0961	3.3134
C5	2.3850	1.5417	2.4286	2.5009		1.5587	2.9469	2.6567	3.3939	2.2229	3.4131	3.4623	2.2049	3.9556	1.0965	3.3134	1.0961	2.6879	2.2261
C6	2.3850	2.4286	1.5417	2.9469	1.5587		2.5009	2.6567	3.3939	3.4131	2.2229	3.9556	1.0965	3.4623	2.2049	2.6879	2.2261	3.3134	1.0961
C7	2.3850	2.4286	1.5417	1.5587	2.9469	2.5009		3.3939	2.6567	3.4131	2.2229	2.2049	3.4623	1.0965	3.9556	1.0961	3.3134	2.2261	2.6879
H8	1.0970	2.2146	2.2146	3.3939	2.6567	2.6567	3.3939		1.7837	2.6636	2.6636	3.8505	2.6709	3.8505	2.6709	4.2732	3.7368	4.2732	3.7368
H9	1.0970	2.2146	2.2146	2.6567	3.3939	3.3939	2.6567	1.7837		2.6636	2.6636	2.6709	3.8505	2.6709	3.8505	3.7368	4.2732	3.7368	4.2732
H10	2.2488	1.0946	3.3045	2.2229	2.2229	3.4131	3.4131	2.6636	2.6636		4.3036	2.4827	4.0333	4.0333	2.4827	4.2063	2.7071	2.7071	4.2063
H11	2.2488	3.3045	1.0946	3.4131	3.4131	2.2229	2.2229	2.6636	2.6636	4.3036		4.0333	2.4827	2.4827	4.0333	2.7071	4.2063	4.2063	2.7071
H12	2.8263	2.1859	3.1751	1.0965	3.4623	3.9556	2.2049	3.8505	2.6709	2.4827	4.0333		4.9103	2.3477	4.3127	2.9608	3.6741	1.7641	4.3764
H13	2.8263	3.1751	2.1859	3.9556	2.2049	1.0965	3.4623	2.6709	3.8505	4.0333	2.4827	4.9103		4.3127	2.3477	3.6741	2.9608	4.3764	1.7641
H14	2.8263	3.1751	2.1859	2.2049	3.9556	3.4623	1.0965	3.8505	2.6709	4.0333	2.4827	2.3477	4.3127		4.9103	1.7641	4.3764	2.9608	3.6741
H15	2.8263	2.1859	3.1751	3.4623	1.0965	2.2049	3.9556	2.6709	3.8505	2.4827	4.0333	4.3127	2.3477	4.9103		4.3764	1.7641	3.6741	2.9608
H16	3.3500	3.2068	2.2007	2.2261	3.3134	2.6879	1.0961	4.2732	3.7368	4.2063	2.7071	2.9608	3.6741	1.7641	4.3764		3.4060	2.4084	2.4085
H17	3.3500	2.2007	3.2068	2.6879	1.0961	2.2261	3.3134	3.7368	4.2732	2.7071	4.2063	3.6741	2.9608	4.3764	1.7641	3.4060		2.4085	2.4084
H18	3.3500	2.2007	3.2068	1.0961	2.6879	3.3134	2.2261	4.2732	3.7368	2.7071	4.2063	1.7641	4.3764	2.9608	3.6741	2.4084	2.4085		3.4060
H19	3.3500	3.2068	2.2007	3.3134	2.2261	1.0961	2.6879	3.7368	4.2732	4.2063	2.7071	4.3764	1.7641	3.6741	2.9608	2.4085	2.4084	3.4060

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.493	C1	C2	C5	101.493
C1	C2	H10	116.301	C1	C3	C6	101.493
C1	C3	C7	101.493	C1	C3	H11	116.301
C2	C1	C3	94.482	C2	C1	H8	113.288
C2	C1	H9	113.288	C2	C4	C7	103.126
C2	C4	H12	110.773	C2	C4	H18	111.975
C2	C5	C6	103.126	C2	C5	H15	110.773
C2	C5	H17	111.975	C3	C1	H8	113.288
C3	C1	H9	113.288	C3	C6	C5	103.126
C3	C6	H13	110.773	C3	C6	H19	111.975
C3	C7	C4	103.126	C3	C7	H14	110.773
C3	C7	H16	111.975	C4	C2	C5	108.402
C4	C2	H10	113.875	C4	C7	H14	111.085
C4	C7	H16	112.803	C5	C2	H10	113.875
C5	C6	H13	111.085	C5	C6	H19	112.803
C6	C3	C7	108.402	C6	C3	H11	113.875
C6	C5	H15	111.085	C6	C5	H17	112.803
C7	C3	H11	113.875	C7	C4	H12	111.085
C7	C4	H18	112.803	H8	C1	H9	108.770
H12	C4	H18	107.139	H13	C6	H19	107.139
H14	C7	H16	107.139	H15	C5	H17	107.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.147
3	C	-0.147
4	C	-0.319
5	C	-0.319
6	C	-0.319
7	C	-0.319
8	H	0.158
9	H	0.158
10	H	0.147
11	H	0.147
12	H	0.161
13	H	0.161
14	H	0.161
15	H	0.161
16	H	0.158
17	H	0.158
18	H	0.158
19	H	0.158

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.264	0.000	0.000
y	0.000	-44.606	0.000
z	0.000	0.000	-44.148

Traceless
	x	y	z
x	0.113	0.000	0.000
y	0.000	-0.400	0.000
z	0.000	0.000	0.287

Polar
3z²-r²	0.574
x²-y²	0.342
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	10.349	0.000	0.000
y	0.000	9.857	0.000
z	0.000	0.000	9.713

<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: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)