CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-273.831899
Energy at 298.15K	-273.846853
Nuclear repulsion energy	328.914244

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3004	81.09
2	A₁	3118	2997	0.08
3	A₁	3071	2952	16.53
4	A₁	3065	2946	41.99
5	A₁	1492	1434	0.46
6	A₁	1451	1394	5.86
7	A₁	1343	1291	1.08
8	A₁	1287	1237	0.58
9	A₁	1156	1111	0.93
10	A₁	1027	987	0.04
11	A₁	956	919	1.06
12	A₁	900	865	1.10
13	A₁	821	789	0.01
14	A₁	765	735	0.92
15	A₁	396	380	0.00
16	A₂	3101	2980	0.00
17	A₂	3059	2941	0.00
18	A₂	1445	1389	0.00
19	A₂	1335	1283	0.00
20	A₂	1287	1237	0.00
21	A₂	1225	1177	0.00
22	A₂	1131	1087	0.00
23	A₂	986	948	0.00
24	A₂	946	909	0.00
25	A₂	540	519	0.00
26	A₂	158	152	0.00
27	B₁	3123	3002	55.09
28	B₁	3119	2998	5.19
29	B₁	3071	2952	80.11
30	B₁	1469	1412	5.67
31	B₁	1337	1285	0.17
32	B₁	1245	1197	1.39
33	B₁	1121	1078	0.21
34	B₁	1045	1005	0.03
35	B₁	961	923	0.84
36	B₁	929	893	0.91
37	B₁	788	758	0.40
38	B₁	431	414	0.00
39	B₂	3113	2992	80.90
40	B₂	3102	2982	11.10
41	B₂	3058	2939	51.89
42	B₂	1460	1403	1.75
43	B₂	1337	1285	0.20
44	B₂	1280	1231	0.10
45	B₂	1263	1214	0.99
46	B₂	1188	1142	0.13
47	B₂	1080	1038	0.07
48	B₂	972	934	0.27
49	B₂	848	816	1.49
50	B₂	773	743	0.00
51	B₂	333	320	0.20

Unscaled Zero Point Vibrational Energy (zpe) 38815.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37309.4 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 B1B95/cc-pVDZ

A	B	C
0.12456	0.10823	0.09356

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.379
C2	0.000	1.124	0.338
C3	0.000	-1.124	0.338
C4	1.244	0.776	-0.490
C5	-1.244	0.776	-0.490
C6	-1.244	-0.776	-0.490
C7	1.244	-0.776	-0.490
H8	-0.895	0.000	2.018
H9	0.895	0.000	2.018
H10	0.000	2.149	0.730
H11	0.000	-2.149	0.730
H12	2.152	1.172	-0.015
H13	-2.152	-1.172	-0.015
H14	2.152	-1.172	-0.015
H15	-2.152	1.172	-0.015
H16	1.195	-1.204	-1.501
H17	-1.195	1.204	-1.501
H18	1.195	1.204	-1.501
H19	-1.195	-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		1.5315	1.5315	2.3751	2.3751	2.3751	2.3751	1.0999	1.0999	2.2451	2.2451	2.8195	2.8195	2.8195	2.8195	3.3424	3.3424	3.3424	3.3424
C2	1.5315		2.2479	1.5346	1.5346	2.4169	2.4169	2.2101	2.2101	1.0973	3.2964	2.1816	3.1670	3.1670	2.1816	3.1986	2.1951	2.1951	3.1986
C3	1.5315	2.2479		2.4169	2.4169	1.5346	1.5346	2.2101	2.2101	3.2964	1.0973	3.1670	2.1816	2.1816	3.1670	2.1951	3.1986	3.1986	2.1951
C4	2.3751	1.5346	2.4169		2.4875	2.9314	1.5511	3.3862	2.6482	2.2185	3.4042	1.0993	3.9437	2.2012	3.4520	2.2233	2.6744	1.0991	3.2996
C5	2.3751	1.5346	2.4169	2.4875		1.5511	2.9314	2.6482	3.3862	2.2185	3.4042	3.4520	2.2012	3.9437	1.0993	3.2996	1.0991	2.6744	2.2233
C6	2.3751	2.4169	1.5346	2.9314	1.5511		2.4875	2.6482	3.3862	3.4042	2.2185	3.9437	1.0993	3.4520	2.2012	2.6744	2.2233	3.2996	1.0991
C7	2.3751	2.4169	1.5346	1.5511	2.9314	2.4875		3.3862	2.6482	3.4042	2.2185	2.2012	3.4520	1.0993	3.9437	1.0991	3.2996	2.2233	2.6744
H8	1.0999	2.2101	2.2101	3.3862	2.6482	2.6482	3.3862		1.7904	2.6608	2.6608	3.8463	2.6622	3.8463	2.6622	4.2663	3.7313	4.2663	3.7313
H9	1.0999	2.2101	2.2101	2.6482	3.3862	3.3862	2.6482	1.7904		2.6608	2.6608	2.6622	3.8463	2.6622	3.8463	3.7313	4.2663	3.7313	4.2663
H10	2.2451	1.0973	3.2964	2.2185	2.2185	3.4042	3.4042	2.6608	2.6608		4.2984	2.4781	4.0273	4.0273	2.4781	4.2009	2.7014	2.7014	4.2009
H11	2.2451	3.2964	1.0973	3.4042	3.4042	2.2185	2.2185	2.6608	2.6608	4.2984		4.0273	2.4781	2.4781	4.0273	2.7014	4.2009	4.2009	2.7014
H12	2.8195	2.1816	3.1670	1.0993	3.4520	3.9437	2.2012	3.8463	2.6622	2.4781	4.0273		4.9016	2.3446	4.3045	2.9617	3.6623	1.7681	4.3656
H13	2.8195	3.1670	2.1816	3.9437	2.2012	1.0993	3.4520	2.6622	3.8463	4.0273	2.4781	4.9016		4.3045	2.3446	3.6623	2.9617	4.3656	1.7681
H14	2.8195	3.1670	2.1816	2.2012	3.9437	3.4520	1.0993	3.8463	2.6622	4.0273	2.4781	2.3446	4.3045		4.9016	1.7681	4.3656	2.9617	3.6623
H15	2.8195	2.1816	3.1670	3.4520	1.0993	2.2012	3.9437	2.6622	3.8463	2.4781	4.0273	4.3045	2.3446	4.9016		4.3656	1.7681	3.6623	2.9617
H16	3.3424	3.1986	2.1951	2.2233	3.2996	2.6744	1.0991	4.2663	3.7313	4.2009	2.7014	2.9617	3.6623	1.7681	4.3656		3.3925	2.4080	2.3897
H17	3.3424	2.1951	3.1986	2.6744	1.0991	2.2233	3.2996	3.7313	4.2663	2.7014	4.2009	3.6623	2.9617	4.3656	1.7681	3.3925		2.3897	2.4080
H18	3.3424	2.1951	3.1986	1.0991	2.6744	3.2996	2.2233	4.2663	3.7313	2.7014	4.2009	1.7681	4.3656	2.9617	3.6623	2.4080	2.3897		3.3925
H19	3.3424	3.1986	2.1951	3.2996	2.2233	1.0991	2.6744	3.7313	4.2663	4.2009	2.7014	4.3656	1.7681	3.6623	2.9617	2.3897	2.4080	3.3925

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.547	C1	C2	C5	101.547
C1	C2	H10	116.332	C1	C3	C6	101.547
C1	C3	C7	101.547	C1	C3	H11	116.332
C2	C1	C3	94.428	C2	C1	H8	113.244
C2	C1	H9	113.244	C2	C4	C7	103.123
C2	C4	H12	110.762	C2	C4	H18	111.847
C2	C5	C6	103.123	C2	C5	H15	110.762
C2	C5	H17	111.847	C3	C1	H8	113.244
C3	C1	H9	113.244	C3	C6	C5	103.123
C3	C6	H13	110.762	C3	C6	H19	111.847
C3	C7	C4	103.123	C3	C7	H14	110.762
C3	C7	H16	111.847	C4	C2	C5	108.284
C4	C2	H10	113.866	C4	C7	H14	111.158
C4	C7	H16	112.943	C5	C2	H10	113.866
C5	C6	H13	111.158	C5	C6	H19	112.943
C6	C3	C7	108.284	C6	C3	H11	113.866
C6	C5	H15	111.158	C6	C5	H17	112.943
C7	C3	H11	113.866	C7	C4	H12	111.158
C7	C4	H18	112.943	H8	C1	H9	108.958
H12	C4	H18	107.072	H13	C6	H19	107.072
H14	C7	H16	107.072	H15	C5	H17	107.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	-0.137
3	C	-0.137
4	C	0.034
5	C	0.034
6	C	0.034
7	C	0.034
8	H	0.010
9	H	0.010
10	H	-0.030
11	H	-0.030
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.011
17	H	0.011
18	H	0.011
19	H	0.011

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	0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.832	0.000	0.000
y	0.000	-45.172	0.000
z	0.000	0.000	-44.710

Traceless
	x	y	z
x	0.109	0.000	0.000
y	0.000	-0.401	0.000
z	0.000	0.000	0.292

Polar
3z²-r²	0.583
x²-y²	0.340
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	10.959	0.000	0.000
y	0.000	10.492	0.000
z	0.000	0.000	10.248

<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: B1B95/cc-pVDZ

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)