CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.762196
Energy at 298.15K	-272.774440
HF Energy	-272.762196
Nuclear repulsion energy	309.562553

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3100	15.53
2	A'	3132	3005	10.13
3	A'	3130	3003	54.61
4	A'	3126	2998	19.25
5	A'	3079	2953	51.74
6	A'	3064	2939	38.85
7	A'	1658	1591	2.43
8	A'	1515	1453	1.12
9	A'	1488	1427	5.37
10	A'	1335	1280	0.66
11	A'	1319	1265	1.49
12	A'	1196	1147	0.18
13	A'	1152	1105	5.62
14	A'	1118	1072	1.44
15	A'	1043	1000	1.41
16	A'	988	948	0.57
17	A'	965	926	0.62
18	A'	928	890	0.85
19	A'	898	862	6.76
20	A'	825	791	0.56
21	A'	786	754	5.83
22	A'	736	706	41.18
23	A'	475	456	1.23
24	A'	379	364	2.56
25	A"	3206	3076	8.35
26	A"	3128	3000	68.31
27	A"	3112	2985	3.33
28	A"	3066	2941	26.18
29	A"	1491	1430	1.27
30	A"	1375	1319	10.59
31	A"	1310	1257	2.77
32	A"	1295	1242	0.05
33	A"	1286	1233	1.26
34	A"	1243	1192	0.49
35	A"	1200	1151	0.17
36	A"	1144	1097	0.39
37	A"	1057	1014	0.85
38	A"	974	935	0.25
39	A"	971	931	1.18
40	A"	937	898	3.62
41	A"	854	819	4.16
42	A"	812	779	1.76
43	A"	681	653	0.68
44	A"	489	469	0.16
45	A"	255	244	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33725.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 32349.5 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/cc-pVTZ

A	B	C
0.13274	0.11577	0.10174

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	0.789	0.000
C2	0.222	0.250	1.120
C3	0.222	0.250	-1.120
C4	-1.119	0.779	0.666
C5	-1.119	0.779	-0.666
C6	0.222	-1.266	0.774
C7	0.222	-1.266	-0.774
H8	1.190	1.877	0.000
H9	2.122	0.352	0.000
H10	0.508	0.478	2.144
H11	0.508	0.478	-2.144
H12	-1.954	0.990	1.319
H13	-1.954	0.990	-1.319
H14	1.119	-1.746	1.168
H15	1.119	-1.746	-1.168
H16	-0.640	-1.779	1.198
H17	-0.640	-1.779	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5347	1.5347	2.3376	2.3376	2.3735	2.3735	1.0893	1.0918	2.2516	2.2516	3.3525	3.3525	2.7913	2.7913	3.3369	3.3369
C2	1.5347		2.2401	1.5113	2.2951	1.5550	2.4259	2.1997	2.2079	1.0873	3.2844	2.3068	3.3513	2.1882	3.1659	2.2056	3.1988
C3	1.5347	2.2401		2.2951	1.5113	2.4259	1.5550	2.1997	2.2079	3.2844	1.0873	3.3513	2.3068	3.1659	2.1882	3.1988	2.2056
C4	2.3376	1.5113	2.2951		1.3318	2.4475	2.8376	2.6424	3.3361	2.2189	3.2610	1.0809	2.1638	3.4105	3.8397	2.6561	3.2009
C5	2.3376	2.2951	1.5113	1.3318		2.8376	2.4475	2.6424	3.3361	3.2610	2.2189	2.1638	1.0809	3.8397	3.4105	3.2009	2.6561
C6	2.3735	1.5550	2.4259	2.4475	2.8376		1.5477	3.3783	2.6127	2.2361	3.4112	3.1814	3.7689	1.0908	2.1923	1.0887	2.2122
C7	2.3735	2.4259	1.5550	2.8376	2.4475	1.5477		3.3783	2.6127	3.4112	2.2361	3.7689	3.1814	2.1923	1.0908	2.2122	1.0887
H8	1.0893	2.1997	2.1997	2.6424	2.6424	3.3783	3.3783		1.7868	2.6492	2.6492	3.5231	3.5231	3.8066	3.8066	4.2600	4.2600
H9	1.0918	2.2079	2.2079	3.3361	3.3361	2.6127	2.6127	1.7868		2.6862	2.6862	4.3312	4.3312	2.6020	2.6020	3.6880	3.6880
H10	2.2516	1.0873	3.2844	2.2189	3.2610	2.2361	3.4112	2.6492	2.6862		4.2878	2.6468	4.2799	2.5035	4.0357	2.7029	4.1929
H11	2.2516	3.2844	1.0873	3.2610	2.2189	3.4112	2.2361	2.6492	2.6862	4.2878		4.2799	2.6468	4.0357	2.5035	4.1929	2.7029
H12	3.3525	2.3068	3.3513	1.0809	2.1638	3.1814	3.7689	3.5231	4.3312	2.6468	4.2799		2.6382	4.1167	4.8075	3.0675	3.9663
H13	3.3525	3.3513	2.3068	2.1638	1.0809	3.7689	3.1814	3.5231	4.3312	4.2799	2.6468	2.6382		4.8075	4.1167	3.9663	3.0675
H14	2.7913	2.1882	3.1659	3.4105	3.8397	1.0908	2.1923	3.8066	2.6020	2.5035	4.0357	4.1167	4.8075		2.3367	1.7588	2.9483
H15	2.7913	3.1659	2.1882	3.8397	3.4105	2.1923	1.0908	3.8066	2.6020	4.0357	2.5035	4.8075	4.1167	2.3367		2.9483	1.7588
H16	3.3369	2.2056	3.1988	2.6561	3.2009	1.0887	2.2122	4.2600	3.6880	2.7029	4.1929	3.0675	3.9663	1.7588	2.9483		2.3962
H17	3.3369	3.1988	2.2056	3.2009	2.6561	2.2122	1.0887	4.2600	3.6880	4.1929	2.7029	3.9663	3.0675	2.9483	1.7588	2.3962

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.246	C1	C2	C6	100.385
C1	C2	H10	117.327	C1	C3	C5	100.246
C1	C3	C7	100.385	C1	C3	H11	117.327
C2	C1	C3	93.744	C2	C1	H8	112.822
C2	C1	H9	113.338	C2	C4	C5	107.489
C2	C4	H12	124.900	C2	C6	C7	102.865
C2	C6	H14	110.370	C2	C6	H16	111.876
C3	C1	H8	112.822	C3	C1	H9	113.338
C3	C5	C4	107.489	C3	C5	H13	124.900
C3	C7	C6	102.865	C3	C7	H15	110.370
C3	C7	H17	111.876	C4	C2	C6	105.913
C4	C2	H10	116.321	C4	C5	H13	127.179
C5	C3	C7	105.913	C5	C3	H11	116.321
C5	C4	H12	127.179	C6	C2	H10	114.456
C6	C7	H15	111.202	C6	C7	H17	112.933
C7	C3	H11	114.456	C7	C6	H14	111.202
C7	C6	H16	112.933	H8	C1	H9	110.019
H14	C6	H16	107.607	H15	C7	H17	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	-0.007
3	C	-0.007
4	C	-0.164
5	C	-0.164
6	C	-0.154
7	C	-0.154
8	H	0.075
9	H	0.066
10	H	0.059
11	H	0.059
12	H	0.105
13	H	0.105
14	H	0.082
15	H	0.082
16	H	0.076
17	H	0.076

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

	x	y	z	Total
	0.175	-0.297	0.000	0.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.336	-0.300	0.000
y	-0.300	-45.007	0.000
z	0.000	0.000	-41.969

Traceless
	x	y	z
x	1.151	-0.300	0.000
y	-0.300	-2.854	0.000
z	0.000	0.000	1.702

Polar
3z²-r²	3.405
x²-y²	2.670
xy	-0.300
xz	0.000
yz	0.000

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

	x	y	z
x	10.503	-0.578	0.000
y	-0.578	10.363	0.000
z	0.000	0.000	11.356

<r²> (average value of r²) Å²

<r²>	163.393
(<r²>)^1/2	12.783

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)