CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-273.932183
Energy at 298.15K	-273.947204
Nuclear repulsion energy	328.465435

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	2992	83.26
2	A₁	3136	2984	0.82
3	A₁	3089	2939	13.16
4	A₁	3081	2931	43.52
5	A₁	1542	1467	0.22
6	A₁	1505	1432	5.92
7	A₁	1364	1298	1.13
8	A₁	1307	1244	0.90
9	A₁	1178	1121	1.34
10	A₁	1028	978	0.07
11	A₁	952	906	1.11
12	A₁	900	857	1.12
13	A₁	832	792	0.01
14	A₁	771	733	0.86
15	A₁	405	386	0.00
16	A₂	3120	2969	0.00
17	A₂	3078	2929	0.00
18	A₂	1496	1423	0.00
19	A₂	1350	1285	0.00
20	A₂	1312	1249	0.00
21	A₂	1248	1188	0.00
22	A₂	1152	1096	0.00
23	A₂	986	938	0.00
24	A₂	964	918	0.00
25	A₂	548	522	0.00
26	A₂	165	157	0.00
27	B₁	3140	2988	56.49
28	B₁	3135	2983	2.58
29	B₁	3089	2939	81.13
30	B₁	1518	1444	4.94
31	B₁	1362	1296	0.12
32	B₁	1261	1200	2.45
33	B₁	1141	1085	0.18
34	B₁	1055	1004	0.05
35	B₁	978	931	0.81
36	B₁	922	878	0.77
37	B₁	807	768	0.37
38	B₁	450	428	0.01
39	B₂	3131	2979	76.25
40	B₂	3122	2971	14.45
41	B₂	3078	2928	53.12
42	B₂	1510	1437	1.33
43	B₂	1360	1294	1.13
44	B₂	1301	1238	0.03
45	B₂	1288	1226	0.76
46	B₂	1205	1146	0.19
47	B₂	1100	1046	0.11
48	B₂	980	933	0.40
49	B₂	844	803	1.73
50	B₂	778	741	0.03
51	B₂	341	325	0.15

Unscaled Zero Point Vibrational Energy (zpe) 39274.5 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 37369.6 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 mPW1PW91/6-31G**

A	B	C
0.12415	0.10779	0.09311

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.381
C2	0.000	1.128	0.339
C3	0.000	-1.128	0.339
C4	1.248	0.778	-0.491
C5	-1.248	0.778	-0.491
C6	-1.248	-0.778	-0.491
C7	1.248	-0.778	-0.491
H8	-0.890	0.000	2.018
H9	0.890	0.000	2.018
H10	0.000	2.148	0.729
H11	0.000	-2.148	0.729
H12	2.152	1.171	-0.017
H13	-2.152	-1.171	-0.017
H14	2.152	-1.171	-0.017
H15	-2.152	1.171	-0.017
H16	1.201	-1.202	-1.498
H17	-1.201	1.202	-1.498
H18	1.201	1.202	-1.498
H19	-1.201	-1.202	-1.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5357	1.5357	2.3810	2.3810	2.3810	2.3810	1.0945	1.0945	2.2447	2.2447	2.8211	2.8211	2.8211	2.8211	3.3436	3.3436	3.3436	3.3436
C2	1.5357		2.2552	1.5390	1.5390	2.4243	2.4243	2.2100	2.2100	1.0923	3.2986	2.1816	3.1689	3.1689	2.1816	3.2007	2.1960	2.1960	3.2007
C3	1.5357	2.2552		2.4243	2.4243	1.5390	1.5390	2.2100	2.2100	3.2986	1.0923	3.1689	2.1816	2.1816	3.1689	2.1960	3.2007	3.2007	2.1960
C4	2.3810	1.5390	2.4243		2.4958	2.9410	1.5559	3.3873	2.6514	2.2187	3.4068	1.0940	3.9475	2.2003	3.4552	2.2219	2.6816	1.0937	3.3063
C5	2.3810	1.5390	2.4243	2.4958		1.5559	2.9410	2.6514	3.3873	2.2187	3.4068	3.4552	2.2003	3.9475	1.0940	3.3063	1.0937	2.6816	2.2219
C6	2.3810	2.4243	1.5390	2.9410	1.5559		2.4958	2.6514	3.3873	3.4068	2.2187	3.9475	1.0940	3.4552	2.2003	2.6816	2.2219	3.3063	1.0937
C7	2.3810	2.4243	1.5390	1.5559	2.9410	2.4958		3.3873	2.6514	3.4068	2.2187	2.2003	3.4552	1.0940	3.9475	1.0937	3.3063	2.2219	2.6816
H8	1.0945	2.2100	2.2100	3.3873	2.6514	2.6514	3.3873		1.7805	2.6585	2.6585	3.8431	2.6657	3.8431	2.6657	4.2642	3.7291	4.2642	3.7291
H9	1.0945	2.2100	2.2100	2.6514	3.3873	3.3873	2.6514	1.7805		2.6585	2.6585	2.6657	3.8431	2.6657	3.8431	3.7291	4.2642	3.7291	4.2642
H10	2.2447	1.0923	3.2986	2.2187	2.2187	3.4068	3.4068	2.6585	2.6585		4.2956	2.4782	4.0254	4.0254	2.4782	4.1982	2.7014	2.7014	4.1982
H11	2.2447	3.2986	1.0923	3.4068	3.4068	2.2187	2.2187	2.6585	2.6585	4.2956		4.0254	2.4782	2.4782	4.0254	2.7014	4.1982	4.1982	2.7014
H12	2.8211	2.1816	3.1689	1.0940	3.4552	3.9475	2.2003	3.8431	2.6657	2.4782	4.0254		4.9001	2.3424	4.3040	2.9548	3.6657	1.7604	4.3668
H13	2.8211	3.1689	2.1816	3.9475	2.2003	1.0940	3.4552	2.6657	3.8431	4.0254	2.4782	4.9001		4.3040	2.3424	3.6657	2.9548	4.3668	1.7604
H14	2.8211	3.1689	2.1816	2.2003	3.9475	3.4552	1.0940	3.8431	2.6657	4.0254	2.4782	2.3424	4.3040		4.9001	1.7604	4.3668	2.9548	3.6657
H15	2.8211	2.1816	3.1689	3.4552	1.0940	2.2003	3.9475	2.6657	3.8431	2.4782	4.0254	4.3040	2.3424	4.9001		4.3668	1.7604	3.6657	2.9548
H16	3.3436	3.2007	2.1960	2.2219	3.3063	2.6816	1.0937	4.2642	3.7291	4.1982	2.7014	2.9548	3.6657	1.7604	4.3668		3.3985	2.4042	2.4020
H17	3.3436	2.1960	3.2007	2.6816	1.0937	2.2219	3.3063	3.7291	4.2642	2.7014	4.1982	3.6657	2.9548	4.3668	1.7604	3.3985		2.4020	2.4042
H18	3.3436	2.1960	3.2007	1.0937	2.6816	3.3063	2.2219	4.2642	3.7291	2.7014	4.1982	1.7604	4.3668	2.9548	3.6657	2.4042	2.4020		3.3985
H19	3.3436	3.2007	2.1960	3.3063	2.2219	1.0937	2.6816	3.7291	4.2642	4.1982	2.7014	4.3668	1.7604	3.6657	2.9548	2.4020	2.4042	3.3985

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.498	C1	C2	C5	101.498
C1	C2	H10	116.311	C1	C3	C6	101.498
C1	C3	C7	101.498	C1	C3	H11	116.311
C2	C1	C3	94.486	C2	C1	H8	113.264
C2	C1	H9	113.264	C2	C4	C7	103.132
C2	C4	H12	110.773	C2	C4	H18	111.946
C2	C5	C6	103.132	C2	C5	H15	110.773
C2	C5	H17	111.946	C3	C1	H8	113.264
C3	C1	H9	113.264	C3	C6	C5	103.132
C3	C6	H13	110.773	C3	C6	H19	111.946
C3	C7	C4	103.132	C3	C7	H14	110.773
C3	C7	H16	111.946	C4	C2	C5	108.360
C4	C2	H10	113.884	C4	C7	H14	111.068
C4	C7	H16	112.820	C5	C2	H10	113.884
C5	C6	H13	111.068	C5	C6	H19	112.820
C6	C3	C7	108.360	C6	C3	H11	113.884
C6	C5	H15	111.068	C6	C5	H17	112.820
C7	C3	H11	113.884	C7	C4	H12	111.068
C7	C4	H18	112.820	H8	C1	H9	108.849
H12	C4	H18	107.160	H13	C6	H19	107.160
H14	C7	H16	107.160	H15	C5	H17	107.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.139
3	C	-0.139
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	C	-0.238
8	H	0.122
9	H	0.122
10	H	0.111
11	H	0.111
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.123
17	H	0.123
18	H	0.123
19	H	0.123

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	0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.224	0.000	0.000
y	0.000	-44.549	0.000
z	0.000	0.000	-44.121

Traceless
	x	y	z
x	0.110	0.000	0.000
y	0.000	-0.376	0.000
z	0.000	0.000	0.266

Polar
3z²-r²	0.531
x²-y²	0.324
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	10.385	0.000	0.000
y	0.000	9.906	0.000
z	0.000	0.000	9.743

<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: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)