CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-272.757663
Energy at 298.15K	-272.769905
HF Energy	-272.757663
Nuclear repulsion energy	309.249712

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3089	14.00
2	A'	3139	2995	9.65
3	A'	3137	2993	54.04
4	A'	3133	2989	18.76
5	A'	3084	2942	51.57
6	A'	3070	2928	38.05
7	A'	1659	1582	2.96
8	A'	1519	1449	1.14
9	A'	1492	1424	6.07
10	A'	1338	1276	0.95
11	A'	1321	1260	1.88
12	A'	1200	1145	0.36
13	A'	1156	1103	6.57
14	A'	1122	1070	1.67
15	A'	1045	997	1.49
16	A'	989	944	0.65
17	A'	964	919	0.80
18	A'	927	884	1.10
19	A'	898	857	7.45
20	A'	827	788	0.77
21	A'	788	752	5.26
22	A'	735	702	46.76
23	A'	477	455	1.40
24	A'	381	364	3.11
25	A"	3213	3065	7.56
26	A"	3134	2990	66.63
27	A"	3119	2976	3.27
28	A"	3072	2930	27.50
29	A"	1493	1424	1.30
30	A"	1376	1313	11.97
31	A"	1313	1252	3.36
32	A"	1297	1237	0.14
33	A"	1287	1228	1.39
34	A"	1245	1187	0.63
35	A"	1202	1147	0.12
36	A"	1146	1094	0.45
37	A"	1058	1010	0.79
38	A"	976	931	0.00
39	A"	967	922	1.23
40	A"	936	893	3.80
41	A"	854	814	4.68
42	A"	814	776	2.03
43	A"	682	650	0.66
44	A"	490	467	0.15
45	A"	255	243	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33781.8 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 32227.9 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/TZVP

A	B	C
0.13250	0.11553	0.10150

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.790	0.000
C2	0.222	0.250	1.121
C3	0.222	0.250	-1.121
C4	-1.120	0.780	0.667
C5	-1.120	0.780	-0.667
C6	0.222	-1.268	0.775
C7	0.222	-1.268	-0.775
H8	1.193	1.878	0.000
H9	2.123	0.351	0.000
H10	0.508	0.478	2.146
H11	0.508	0.478	-2.146
H12	-1.955	0.993	1.321
H13	-1.955	0.993	-1.321
H14	1.120	-1.747	1.170
H15	1.120	-1.747	-1.170
H16	-0.641	-1.781	1.199
H17	-0.641	-1.781	-1.199

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5363	1.5363	2.3397	2.3397	2.3757	2.3757	1.0903	1.0928	2.2541	2.2541	3.3553	3.3553	2.7936	2.7936	3.3398	3.3398
C2	1.5363		2.2425	1.5128	2.2974	1.5564	2.4284	2.2023	2.2099	1.0883	3.2879	2.3090	3.3549	2.1900	3.1690	2.2073	3.2018
C3	1.5363	2.2425		2.2974	1.5128	2.4284	1.5564	2.2023	2.2099	3.2879	1.0883	3.3549	2.3090	3.1690	2.1900	3.2018	2.2073
C4	2.3397	1.5128	2.2974		1.3331	2.4506	2.8409	2.6453	3.3390	2.2207	3.2640	1.0820	2.1661	3.4141	3.8438	2.6590	3.2044
C5	2.3397	2.2974	1.5128	1.3331		2.8409	2.4506	2.6453	3.3390	3.2640	2.2207	2.1661	1.0820	3.8438	3.4141	3.2044	2.6590
C6	2.3757	1.5564	2.4284	2.4506	2.8409		1.5495	3.3817	2.6145	2.2382	3.4147	3.1856	3.7737	1.0918	2.1947	1.0898	2.2146
C7	2.3757	2.4284	1.5564	2.8409	2.4506	1.5495		3.3817	2.6145	3.4147	2.2382	3.7737	3.1856	2.1947	1.0918	2.2146	1.0898
H8	1.0903	2.2023	2.2023	2.6453	2.6453	3.3817	3.3817		1.7882	2.6523	2.6523	3.5263	3.5263	3.8097	3.8097	4.2642	4.2642
H9	1.0928	2.2099	2.2099	3.3390	3.3390	2.6145	2.6145	1.7882		2.6892	2.6892	4.3349	4.3349	2.6034	2.6034	3.6909	3.6909
H10	2.2541	1.0883	3.2879	2.2207	3.2640	2.2382	3.4147	2.6523	2.6892		4.2924	2.6484	4.2840	2.5056	4.0398	2.7049	4.1968
H11	2.2541	3.2879	1.0883	3.2640	2.2207	3.4147	2.2382	2.6523	2.6892	4.2924		4.2840	2.6484	4.0398	2.5056	4.1968	2.7049
H12	3.3553	2.3090	3.3549	1.0820	2.1661	3.1856	3.7737	3.5263	4.3349	2.6484	4.2840		2.6415	4.1214	4.8131	3.0717	3.9714
H13	3.3553	3.3549	2.3090	2.1661	1.0820	3.7737	3.1856	3.5263	4.3349	4.2840	2.6484	2.6415		4.8131	4.1214	3.9714	3.0717
H14	2.7936	2.1900	3.1690	3.4141	3.8438	1.0918	2.1947	3.8097	2.6034	2.5056	4.0398	4.1214	4.8131		2.3395	1.7610	2.9518
H15	2.7936	3.1690	2.1900	3.8438	3.4141	2.1947	1.0918	3.8097	2.6034	4.0398	2.5056	4.8131	4.1214	2.3395		2.9518	1.7610
H16	3.3398	2.2073	3.2018	2.6590	3.2044	1.0898	2.2146	4.2642	3.6909	2.7049	4.1968	3.0717	3.9714	1.7610	2.9518		2.3988
H17	3.3398	3.2018	2.2073	3.2044	2.6590	2.2146	1.0898	4.2642	3.6909	4.1968	2.7049	3.9714	3.0717	2.9518	1.7610	2.3988

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.224	C1	C2	C6	100.377
C1	C2	H10	117.351	C1	C3	C5	100.224
C1	C3	C7	100.377	C1	C3	H11	117.351
C2	C1	C3	93.746	C2	C1	H8	112.855
C2	C1	H9	113.319	C2	C4	C5	107.492
C2	C4	H12	124.879	C2	C6	C7	102.865
C2	C6	H14	110.347	C2	C6	H16	111.846
C3	C1	H8	112.855	C3	C1	H9	113.319
C3	C5	C4	107.492	C3	C5	H13	124.879
C3	C7	C6	102.865	C3	C7	H15	110.347
C3	C7	H17	111.846	C4	C2	C6	105.954
C4	C2	H10	116.288	C4	C5	H13	127.203
C5	C3	C7	105.954	C5	C3	H11	116.288
C5	C4	H12	127.203	C6	C2	H10	114.457
C6	C7	H15	111.211	C6	C7	H17	112.935
C7	C3	H11	114.457	C7	C6	H14	111.211
C7	C6	H16	112.935	H8	C1	H9	109.995
H14	C6	H16	107.645	H15	C7	H17	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	C	0.053
3	C	0.053
4	C	-0.200
5	C	-0.200
6	C	-0.304
7	C	-0.304
8	H	0.139
9	H	0.136
10	H	0.168
11	H	0.168
12	H	0.112
13	H	0.112
14	H	0.138
15	H	0.138
16	H	0.128
17	H	0.128

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

	x	y	z	Total
	0.199	-0.328	0.000	0.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.369	-0.290	0.000
y	-0.290	-45.163	0.000
z	0.000	0.000	-41.986

Traceless
	x	y	z
x	1.206	-0.290	0.000
y	-0.290	-2.986	0.000
z	0.000	0.000	1.780

Polar
3z²-r²	3.561
x²-y²	2.795
xy	-0.290
xz	0.000
yz	0.000

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

	x	y	z
x	10.468	-0.563	0.000
y	-0.563	10.381	0.000
z	0.000	0.000	11.316

<r²> (average value of r²) Å²

<r²>	163.716
(<r²>)^1/2	12.795

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)