CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-272.723657
Energy at 298.15K	-272.735881
HF Energy	-272.723657
Nuclear repulsion energy	308.959002

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3086	23.59
2	A'	3136	2993	12.51
3	A'	3134	2991	69.14
4	A'	3129	2987	23.62
5	A'	3081	2941	60.33
6	A'	3066	2926	43.76
7	A'	1663	1587	1.69
8	A'	1532	1462	1.43
9	A'	1504	1435	5.66
10	A'	1343	1281	0.75
11	A'	1325	1265	1.68
12	A'	1205	1150	0.35
13	A'	1162	1109	6.39
14	A'	1122	1071	1.52
15	A'	1049	1002	1.43
16	A'	992	947	0.67
17	A'	969	925	0.56
18	A'	931	889	1.14
19	A'	902	861	7.08
20	A'	829	791	0.73
21	A'	789	753	5.35
22	A'	732	698	47.54
23	A'	479	457	1.40
24	A'	381	364	3.16
25	A"	3208	3061	13.73
26	A"	3131	2988	82.74
27	A"	3115	2973	3.83
28	A"	3068	2928	30.66
29	A"	1505	1437	1.44
30	A"	1380	1317	11.10
31	A"	1320	1259	3.71
32	A"	1298	1239	0.11
33	A"	1289	1231	1.36
34	A"	1253	1195	0.60
35	A"	1207	1152	0.12
36	A"	1152	1099	0.45
37	A"	1062	1014	0.79
38	A"	976	932	0.01
39	A"	961	917	0.57
40	A"	936	893	4.66
41	A"	857	817	4.71
42	A"	814	777	1.94
43	A"	681	650	0.58
44	A"	490	467	0.15
45	A"	256	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33821.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 32279.3 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 mPW1PW91/6-311G*

A	B	C
0.13223	0.11535	0.10133

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.791	0.000
C2	0.222	0.250	1.122
C3	0.222	0.250	-1.122
C4	-1.121	0.780	0.668
C5	-1.121	0.780	-0.668
C6	0.222	-1.268	0.775
C7	0.222	-1.268	-0.775
H8	1.193	1.880	0.000
H9	2.127	0.355	0.000
H10	0.511	0.479	2.148
H11	0.511	0.479	-2.148
H12	-1.958	0.991	1.322
H13	-1.958	0.991	-1.322
H14	1.120	-1.750	1.172
H15	1.120	-1.750	-1.172
H16	-0.640	-1.783	1.201
H17	-0.640	-1.783	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5372	1.5372	2.3412	2.3412	2.3771	2.3771	1.0916	1.0945	2.2556	2.2556	3.3590	3.3590	2.7980	2.7980	3.3430	3.3430
C2	1.5372		2.2448	1.5143	2.3000	1.5574	2.4301	2.2043	2.2130	1.0900	3.2914	2.3118	3.3588	2.1927	3.1734	2.2100	3.2056
C3	1.5372	2.2448		2.3000	1.5143	2.4301	1.5574	2.2043	2.2130	3.2914	1.0900	3.3588	2.3118	3.1734	2.1927	3.2056	2.2100
C4	2.3412	1.5143	2.3000		1.3350	2.4521	2.8430	2.6477	3.3430	2.2241	3.2685	1.0836	2.1691	3.4175	3.8482	2.6622	3.2085
C5	2.3412	2.3000	1.5143	1.3350		2.8430	2.4521	2.6477	3.3430	3.2685	2.2241	2.1691	1.0836	3.8482	3.4175	3.2085	2.6622
C6	2.3771	1.5574	2.4301	2.4521	2.8430		1.5504	3.3844	2.6193	2.2406	3.4179	3.1872	3.7761	1.0933	2.1977	1.0911	2.2169
C7	2.3771	2.4301	1.5574	2.8430	2.4521	1.5504		3.3844	2.6193	3.4179	2.2406	3.7761	3.1872	2.1977	1.0933	2.2169	1.0911
H8	1.0916	2.2043	2.2043	2.6477	2.6477	3.3844	3.3844		1.7886	2.6542	2.6542	3.5314	3.5314	3.8153	3.8153	4.2687	4.2687
H9	1.0945	2.2130	2.2130	3.3430	3.3430	2.6193	2.6193	1.7886		2.6912	2.6912	4.3407	4.3407	2.6109	2.6109	3.6971	3.6971
H10	2.2556	1.0900	3.2914	2.2241	3.2685	2.2406	3.4179	2.6542	2.6912		4.2968	2.6535	4.2901	2.5082	4.0452	2.7089	4.2023
H11	2.2556	3.2914	1.0900	3.2685	2.2241	3.4179	2.2406	2.6542	2.6912	4.2968		4.2901	2.6535	4.0452	2.5082	4.2023	2.7089
H12	3.3590	2.3118	3.3588	1.0836	2.1691	3.1872	3.7761	3.5314	4.3407	2.6535	4.2901		2.6448	4.1243	4.8177	3.0736	3.9750
H13	3.3590	3.3588	2.3118	2.1691	1.0836	3.7761	3.1872	3.5314	4.3407	4.2901	2.6535	2.6448		4.8177	4.1243	3.9750	3.0736
H14	2.7980	2.1927	3.1734	3.4175	3.8482	1.0933	2.1977	3.8153	2.6109	2.5082	4.0452	4.1243	4.8177		2.3443	1.7606	2.9549
H15	2.7980	3.1734	2.1927	3.8482	3.4175	2.1977	1.0933	3.8153	2.6109	4.0452	2.5082	4.8177	4.1243	2.3443		2.9549	1.7606
H16	3.3430	2.2100	3.2056	2.6622	3.2085	1.0911	2.2169	4.2687	3.6971	2.7089	4.2023	3.0736	3.9750	1.7606	2.9549		2.4021
H17	3.3430	3.2056	2.2100	3.2085	2.6622	2.2169	1.0911	4.2687	3.6971	4.2023	2.7089	3.9750	3.0736	2.9549	1.7606	2.4021

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.208	C1	C2	C6	100.376
C1	C2	H10	117.291	C1	C3	C5	100.208
C1	C3	C7	100.376	C1	C3	H11	117.291
C2	C1	C3	93.797	C2	C1	H8	112.870
C2	C1	H9	113.399	C2	C4	C5	107.480
C2	C4	H12	124.890	C2	C6	C7	102.882
C2	C6	H14	110.403	C2	C6	H16	111.905
C3	C1	H8	112.870	C3	C1	H9	113.399
C3	C5	C4	107.480	C3	C5	H13	124.890
C3	C7	C6	102.882	C3	C7	H15	110.403
C3	C7	H17	111.905	C4	C2	C6	105.929
C4	C2	H10	116.356	C4	C5	H13	127.182
C5	C3	C7	105.929	C5	C3	H11	116.356
C5	C4	H12	127.182	C6	C2	H10	114.480
C6	C7	H15	111.291	C6	C7	H17	112.973
C7	C3	H11	114.480	C7	C6	H14	111.291
C7	C6	H16	112.973	H8	C1	H9	109.799
H14	C6	H16	107.414	H15	C7	H17	107.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.392
2	C	-0.308
3	C	-0.308
4	C	-0.150
5	C	-0.150
6	C	-0.416
7	C	-0.416
8	H	0.230
9	H	0.217
10	H	0.203
11	H	0.203
12	H	0.193
13	H	0.193
14	H	0.225
15	H	0.225
16	H	0.227
17	H	0.227

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

	x	y	z	Total
	0.116	-0.288	0.000	0.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.205	-0.396	0.000
y	-0.396	-45.180	0.000
z	0.000	0.000	-41.969

Traceless
	x	y	z
x	1.370	-0.396	0.000
y	-0.396	-3.093	0.000
z	0.000	0.000	1.723

Polar
3z²-r²	3.446
x²-y²	2.975
xy	-0.396
xz	0.000
yz	0.000

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

	x	y	z
x	10.034	-0.588	0.000
y	-0.588	9.745	0.000
z	0.000	0.000	10.903

<r²> (average value of r²) Å²

<r²>	163.942
(<r²>)^1/2	12.804

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)