CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-272.687297
Energy at 298.15K	-272.699510
HF Energy	-272.687297
Nuclear repulsion energy	308.686750

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	A'	3257	3099	18.32
2	A'	3155	3002	32.84
3	A'	3153	3000	43.06
4	A'	3148	2996	8.13
5	A'	3096	2946	49.15
6	A'	3082	2933	36.81
7	A'	1677	1596	1.22
8	A'	1530	1455	0.73
9	A'	1503	1430	3.01
10	A'	1345	1280	0.46
11	A'	1330	1266	0.84
12	A'	1208	1150	0.31
13	A'	1161	1104	5.48
14	A'	1126	1071	1.06
15	A'	1050	999	1.50
16	A'	993	945	0.37
17	A'	972	924	0.40
18	A'	934	888	0.84
19	A'	903	859	5.83
20	A'	828	788	0.72
21	A'	788	750	5.28
22	A'	737	701	36.67
23	A'	479	455	0.92
24	A'	381	362	1.98
25	A"	3231	3074	8.08
26	A"	3146	2994	67.92
27	A"	3138	2985	3.24
28	A"	3085	2935	26.58
29	A"	1503	1430	0.69
30	A"	1385	1318	8.24
31	A"	1321	1257	2.56
32	A"	1298	1235	0.19
33	A"	1291	1228	0.53
34	A"	1250	1189	0.49
35	A"	1211	1152	0.18
36	A"	1150	1095	0.34
37	A"	1060	1009	0.88
38	A"	977	930	0.00
39	A"	965	918	0.59
40	A"	941	895	4.46
41	A"	857	816	3.53
42	A"	813	773	1.67
43	A"	680	647	0.55
44	A"	488	465	0.19
45	A"	254	241	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33937.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 32291.9 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 mPW1PW91/6-31G**

A	B	C
0.13208	0.11511	0.10110

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.791	0.000
C2	0.222	0.250	1.123
C3	0.222	0.250	-1.123
C4	-1.122	0.783	0.669
C5	-1.122	0.783	-0.669
C6	0.222	-1.270	0.776
C7	0.222	-1.270	-0.776
H8	1.192	1.881	0.000
H9	2.128	0.354	0.000
H10	0.511	0.478	2.150
H11	0.511	0.478	-2.150
H12	-1.957	0.995	1.325
H13	-1.957	0.995	-1.325
H14	1.121	-1.752	1.172
H15	1.121	-1.752	-1.172
H16	-0.642	-1.785	1.202
H17	-0.642	-1.785	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5383	1.5383	2.3429	2.3429	2.3796	2.3796	1.0925	1.0953	2.2570	2.2570	3.3603	3.3603	2.7995	2.7995	3.3460	3.3460
C2	1.5383		2.2452	1.5152	2.3020	1.5588	2.4318	2.2055	2.2147	1.0910	3.2928	2.3125	3.3613	2.1946	3.1745	2.2117	3.2076
C3	1.5383	2.2452		2.3020	1.5152	2.4318	1.5588	2.2055	2.2147	3.2928	1.0910	3.3613	2.3125	3.1745	2.1946	3.2076	2.2117
C4	2.3429	1.5152	2.3020		1.3377	2.4560	2.8474	2.6475	3.3456	2.2253	3.2715	1.0838	2.1725	3.4216	3.8525	2.6660	3.2129
C5	2.3429	2.3020	1.5152	1.3377		2.8474	2.4560	2.6475	3.3456	3.2715	2.2253	2.1725	1.0838	3.8525	3.4216	3.2129	2.6660
C6	2.3796	1.5588	2.4318	2.4560	2.8474		1.5517	3.3874	2.6220	2.2417	3.4199	3.1914	3.7812	1.0941	2.1984	1.0921	2.2187
C7	2.3796	2.4318	1.5588	2.8474	2.4560	1.5517		3.3874	2.6220	3.4199	2.2417	3.7812	3.1914	2.1984	1.0941	2.2187	1.0921
H8	1.0925	2.2055	2.2055	2.6475	2.6475	3.3874	3.3874		1.7908	2.6561	2.6561	3.5302	3.5302	3.8178	3.8178	4.2719	4.2719
H9	1.0953	2.2147	2.2147	3.3456	3.3456	2.6220	2.6220	1.7908		2.6927	2.6927	4.3428	4.3428	2.6120	2.6120	3.7006	3.7006
H10	2.2570	1.0910	3.2928	2.2253	3.2715	2.2417	3.4199	2.6561	2.6927		4.2991	2.6536	4.2938	2.5096	4.0462	2.7103	4.2048
H11	2.2570	3.2928	1.0910	3.2715	2.2253	3.4199	2.2417	2.6561	2.6927	4.2991		4.2938	2.6536	4.0462	2.5096	4.2048	2.7103
H12	3.3603	2.3125	3.3613	1.0838	2.1725	3.1914	3.7812	3.5302	4.3428	2.6536	4.2938		2.6505	4.1290	4.8228	3.0784	3.9809
H13	3.3603	3.3613	2.3125	2.1725	1.0838	3.7812	3.1914	3.5302	4.3428	4.2938	2.6536	2.6505		4.8228	4.1290	3.9809	3.0784
H14	2.7995	2.1946	3.1745	3.4216	3.8525	1.0941	2.1984	3.8178	2.6120	2.5096	4.0462	4.1290	4.8228		2.3432	1.7636	2.9568
H15	2.7995	3.1745	2.1946	3.8525	3.4216	2.1984	1.0941	3.8178	2.6120	4.0462	2.5096	4.8228	4.1290	2.3432		2.9568	1.7636
H16	3.3460	2.2117	3.2076	2.6660	3.2129	1.0921	2.2187	4.2719	3.7006	2.7103	4.2048	3.0784	3.9809	1.7636	2.9568		2.4038
H17	3.3460	3.2076	2.2117	3.2129	2.6660	2.2187	1.0921	4.2719	3.7006	4.2048	2.7103	3.9809	3.0784	2.9568	1.7636	2.4038

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.220	C1	C2	C6	100.411
C1	C2	H10	117.266	C1	C3	C5	100.220
C1	C3	C7	100.411	C1	C3	H11	117.266
C2	C1	C3	93.739	C2	C1	H8	112.834
C2	C1	H9	113.416	C2	C4	C5	107.427
C2	C4	H12	124.857	C2	C6	C7	102.854
C2	C6	H14	110.406	C2	C6	H16	111.882
C3	C1	H8	112.834	C3	C1	H9	113.416
C3	C5	C4	107.427	C3	C5	H13	124.857
C3	C7	C6	102.854	C3	C7	H15	110.406
C3	C7	H17	111.882	C4	C2	C6	106.050
C4	C2	H10	116.323	C4	C5	H13	127.277
C5	C3	C7	106.050	C5	C3	H11	116.323
C5	C4	H12	127.277	C6	C2	H10	114.400
C6	C7	H15	111.204	C6	C7	H17	112.963
C7	C3	H11	114.400	C7	C6	H14	111.204
C7	C6	H16	112.963	H8	C1	H9	109.873
H14	C6	H16	107.548	H15	C7	H17	107.548

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.220
2	C	-0.184
3	C	-0.184
4	C	-0.088
5	C	-0.088
6	C	-0.234
7	C	-0.234
8	H	0.133
9	H	0.118
10	H	0.114
11	H	0.114
12	H	0.117
13	H	0.117
14	H	0.128
15	H	0.128
16	H	0.130
17	H	0.130

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.081	-0.264	0.000	0.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.645	-0.371	0.000
y	-0.371	-44.187	0.000
z	0.000	0.000	-41.432

Traceless
	x	y	z
x	1.164	-0.371	0.000
y	-0.371	-2.648	0.000
z	0.000	0.000	1.484

Polar
3z²-r²	2.968
x²-y²	2.542
xy	-0.371
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.597	-0.659	0.000
y	-0.659	8.959	0.000
z	0.000	0.000	10.426

<r²> (average value of r²) Å²

<r²>	163.756
(<r²>)^1/2	12.797

All results from a given calculation for C₇H₁₀ (Norbornene)

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 C7H10 (Norbornene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)