CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-273.524068
Energy at 298.15K	-273.538971
Nuclear repulsion energy	324.776911

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3017	83.95
2	A₁	3056	3014	9.52
3	A₁	3001	2959	1.13
4	A₁	2997	2955	54.66
5	A₁	1518	1497	0.42
6	A₁	1483	1463	8.50
7	A₁	1323	1305	0.96
8	A₁	1260	1243	1.50
9	A₁	1149	1133	1.36
10	A₁	1002	988	0.09
11	A₁	925	912	1.53
12	A₁	878	865	1.74
13	A₁	818	807	0.00
14	A₁	754	744	0.94
15	A₁	403	397	0.01
16	A₂	3031	2989	0.00
17	A₂	2987	2946	0.00
18	A₂	1482	1461	0.00
19	A₂	1307	1289	0.00
20	A₂	1287	1269	0.00
21	A₂	1222	1205	0.00
22	A₂	1129	1113	0.00
23	A₂	962	948	0.00
24	A₂	952	939	0.00
25	A₂	543	536	0.00
26	A₂	168	166	0.00
27	B₁	3060	3018	52.80
28	B₁	3050	3008	8.80
29	B₁	2999	2958	90.78
30	B₁	1495	1475	6.88
31	B₁	1333	1314	0.00
32	B₁	1209	1192	3.76
33	B₁	1127	1111	0.17
34	B₁	1032	1018	0.21
35	B₁	949	936	0.60
36	B₁	891	879	1.25
37	B₁	802	791	0.53
38	B₁	444	438	0.01
39	B₂	3049	3007	87.85
40	B₂	3034	2992	8.52
41	B₂	2986	2945	55.67
42	B₂	1494	1474	2.37
43	B₂	1324	1306	2.00
44	B₂	1283	1265	0.12
45	B₂	1253	1236	0.81
46	B₂	1159	1143	0.37
47	B₂	1082	1067	0.16
48	B₂	966	953	0.37
49	B₂	816	805	2.27
50	B₂	758	748	0.01
51	B₂	340	336	0.18

Unscaled Zero Point Vibrational Energy (zpe) 38315.1 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 37786.3 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 PBEPBE/6-31G

A	B	C
0.12120	0.10535	0.09112

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.401
C2	0.000	1.141	0.344
C3	0.000	-1.141	0.344
C4	1.262	0.787	-0.498
C5	-1.262	0.787	-0.498
C6	-1.262	-0.787	-0.498
C7	1.262	-0.787	-0.498
H8	-0.900	0.000	2.041
H9	0.900	0.000	2.041
H10	0.000	2.170	0.738
H11	0.000	-2.170	0.738
H12	2.176	1.185	-0.021
H13	-2.176	-1.185	-0.021
H14	2.176	-1.185	-0.021
H15	-2.176	1.185	-0.021
H16	1.206	-1.212	-1.515
H17	-1.206	1.212	-1.515
H18	1.206	1.212	-1.515
H19	-1.206	-1.212	-1.515

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5554	1.5554	2.4118	2.4118	2.4118	2.4118	1.1043	1.1043	2.2693	2.2693	2.8567	2.8567	2.8567	2.8567	3.3807	3.3807	3.3807	3.3807
C2	1.5554		2.2821	1.5575	1.5575	2.4530	2.4530	2.2342	2.2342	1.1018	3.3345	2.2064	3.2057	3.2057	2.2064	3.2325	2.2174	2.2174	3.2325
C3	1.5554	2.2821		2.4530	2.4530	1.5575	1.5575	2.2342	2.2342	3.3345	1.1018	3.2057	2.2064	2.2064	3.2057	2.2174	3.2325	3.2325	2.2174
C4	2.4118	1.5575	2.4530		2.5230	2.9736	1.5738	3.4260	2.6825	2.2430	3.4441	1.1049	3.9910	2.2250	3.4926	2.2437	2.7026	1.1042	3.3346
C5	2.4118	1.5575	2.4530	2.5230		1.5738	2.9736	2.6825	3.4260	2.2430	3.4441	3.4926	2.2250	3.9910	1.1049	3.3346	1.1042	2.7026	2.2437
C6	2.4118	2.4530	1.5575	2.9736	1.5738		2.5230	2.6825	3.4260	3.4441	2.2430	3.9910	1.1049	3.4926	2.2250	2.7026	2.2437	3.3346	1.1042
C7	2.4118	2.4530	1.5575	1.5738	2.9736	2.5230		3.4260	2.6825	3.4441	2.2430	2.2250	3.4926	1.1049	3.9910	1.1042	3.3346	2.2437	2.7026
H8	1.1043	2.2342	2.2342	3.4260	2.6825	2.6825	3.4260		1.8000	2.6868	2.6868	3.8881	2.6991	3.8881	2.6991	4.3072	3.7697	4.3072	3.7697
H9	1.1043	2.2342	2.2342	2.6825	3.4260	3.4260	2.6825	1.8000		2.6868	2.6868	2.6991	3.8881	2.6991	3.8881	3.7697	4.3072	3.7697	4.3072
H10	2.2693	1.1018	3.3345	2.2430	2.2430	3.4441	3.4441	2.6868	2.6868		4.3403	2.5059	4.0701	4.0701	2.5059	4.2390	2.7291	2.7291	4.2390
H11	2.2693	3.3345	1.1018	3.4441	3.4441	2.2430	2.2430	2.6868	2.6868	4.3403		4.0701	2.5059	2.5059	4.0701	2.7291	4.2390	4.2390	2.7291
H12	2.8567	2.2064	3.2057	1.1049	3.4926	3.9910	2.2250	3.8881	2.6991	2.5059	4.0701		4.9546	2.3700	4.3510	2.9863	3.6968	1.7812	4.4058
H13	2.8567	3.2057	2.2064	3.9910	2.2250	1.1049	3.4926	2.6991	3.8881	4.0701	2.5059	4.9546		4.3510	2.3700	3.6968	2.9863	4.4058	1.7812
H14	2.8567	3.2057	2.2064	2.2250	3.9910	3.4926	1.1049	3.8881	2.6991	4.0701	2.5059	2.3700	4.3510		4.9546	1.7812	4.4058	2.9863	3.6968
H15	2.8567	2.2064	3.2057	3.4926	1.1049	2.2250	3.9910	2.6991	3.8881	2.5059	4.0701	4.3510	2.3700	4.9546		4.4058	1.7812	3.6968	2.9863
H16	3.3807	3.2325	2.2174	2.2437	3.3346	2.7026	1.1042	4.3072	3.7697	4.2390	2.7291	2.9863	3.6968	1.7812	4.4058		3.4195	2.4241	2.4118
H17	3.3807	2.2174	3.2325	2.7026	1.1042	2.2437	3.3346	3.7697	4.3072	2.7291	4.2390	3.6968	2.9863	4.4058	1.7812	3.4195		2.4118	2.4241
H18	3.3807	2.2174	3.2325	1.1042	2.7026	3.3346	2.2437	4.3072	3.7697	2.7291	4.2390	1.7812	4.4058	2.9863	3.6968	2.4241	2.4118		3.4195
H19	3.3807	3.2325	2.2174	3.3346	2.2437	1.1042	2.7026	3.7697	4.3072	4.2390	2.7291	4.4058	1.7812	3.6968	2.9863	2.4118	2.4241	3.4195

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.571	C1	C2	C5	101.571
C1	C2	H10	116.267	C1	C3	C6	101.571
C1	C3	C7	101.571	C1	C3	H11	116.267
C2	C1	C3	94.377	C2	C1	H8	113.192
C2	C1	H9	113.192	C2	C4	C7	103.142
C2	C4	H12	110.797	C2	C4	H18	111.705
C2	C5	C6	103.142	C2	C5	H15	110.797
C2	C5	H17	111.705	C3	C1	H8	113.192
C3	C1	H9	113.192	C3	C6	C5	103.142
C3	C6	H13	110.797	C3	C6	H19	111.705
C3	C7	C4	103.142	C3	C7	H14	110.797
C3	C7	H16	111.705	C4	C2	C5	108.188
C4	C2	H10	113.917	C4	C7	H14	111.118
C4	C7	H16	112.645	C5	C2	H10	113.917
C5	C6	H13	111.118	C5	C6	H19	112.645
C6	C3	C7	108.188	C6	C3	H11	113.917
C6	C5	H15	111.118	C6	C5	H17	112.645
C7	C3	H11	113.917	C7	C4	H12	111.118
C7	C4	H18	112.645	H8	C1	H9	109.173
H12	C4	H18	107.473	H13	C6	H19	107.473
H14	C7	H16	107.473	H15	C5	H17	107.473

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.260
2	C	-0.158
3	C	-0.158
4	C	-0.269
5	C	-0.269
6	C	-0.269
7	C	-0.269
8	H	0.139
9	H	0.139
10	H	0.125
11	H	0.125
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139

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	0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.677	0.000	0.000
y	0.000	-45.018	0.000
z	0.000	0.000	-44.629

Traceless
	x	y	z
x	0.147	0.000	0.000
y	0.000	-0.365	0.000
z	0.000	0.000	0.219

Polar
3z²-r²	0.438
x²-y²	0.341
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	10.549	0.000	0.000
y	0.000	10.004	0.000
z	0.000	0.000	9.903

<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: PBEPBE/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: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)