CCCBDB calculation results Page

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

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-272.511285
Energy at 298.15K	-272.523516
HF Energy	-272.175754
Nuclear repulsion energy	308.342689

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3089	15.86
2	A'	3137	2994	10.78
3	A'	3136	2993	58.42
4	A'	3130	2987	21.04
5	A'	3083	2942	54.19
6	A'	3067	2927	39.56
7	A'	1626	1552	2.61
8	A'	1531	1462	0.56
9	A'	1509	1440	4.50
10	A'	1343	1282	0.54
11	A'	1319	1259	1.43
12	A'	1202	1147	0.45
13	A'	1158	1105	5.43
14	A'	1124	1073	1.36
15	A'	1048	1000	1.27
16	A'	983	939	0.62
17	A'	953	910	1.19
18	A'	918	876	1.03
19	A'	889	848	7.09
20	A'	830	792	0.48
21	A'	784	748	2.64
22	A'	731	698	47.26
23	A'	482	460	1.31
24	A'	384	366	3.15
25	A"	3212	3066	8.22
26	A"	3132	2989	70.81
27	A"	3118	2976	3.62
28	A"	3071	2931	28.78
29	A"	1507	1439	0.81
30	A"	1378	1315	10.56
31	A"	1312	1252	2.14
32	A"	1306	1246	0.31
33	A"	1293	1234	0.96
34	A"	1247	1190	0.49
35	A"	1192	1138	0.06
36	A"	1149	1097	0.39
37	A"	1060	1011	0.72
38	A"	973	928	0.01
39	A"	957	914	0.93
40	A"	928	885	3.72
41	A"	844	806	3.47
42	A"	807	770	1.90
43	A"	678	647	0.56
44	A"	487	465	0.13
45	A"	257	246	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33754.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 32215.2 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 B2PLYP/TZVP

A	B	C
0.13187	0.11477	0.10066

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.788	0.000
C2	0.221	0.249	1.125
C3	0.221	0.249	-1.125
C4	-1.121	0.788	0.670
C5	-1.121	0.788	-0.670
C6	0.221	-1.274	0.778
C7	0.221	-1.274	-0.778
H8	1.201	1.875	0.000
H9	2.125	0.345	0.000
H10	0.508	0.478	2.149
H11	0.508	0.478	-2.149
H12	-1.954	1.008	1.323
H13	-1.954	1.008	-1.323
H14	1.120	-1.752	1.172
H15	1.120	-1.752	-1.172
H16	-0.643	-1.785	1.202
H17	-0.643	-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		1.5418	1.5418	2.3461	2.3461	2.3830	2.3830	1.0896	1.0923	2.2582	2.2582	3.3603	3.3603	2.7971	2.7971	3.3459	3.3459
C2	1.5418		2.2506	1.5168	2.3053	1.5624	2.4382	2.2067	2.2140	1.0877	3.2951	2.3120	3.3619	2.1939	3.1764	2.2112	3.2091
C3	1.5418	2.2506		2.3053	1.5168	2.4382	1.5624	2.2067	2.2140	3.2951	1.0877	3.3619	2.3120	3.1764	2.1939	3.2091	2.2112
C4	2.3461	1.5168	2.3053		1.3391	2.4632	2.8552	2.6503	3.3448	2.2227	3.2705	1.0811	2.1710	3.4243	3.8555	2.6707	3.2173
C5	2.3461	2.3053	1.5168	1.3391		2.8552	2.4632	2.6503	3.3448	3.2705	2.2227	2.1710	1.0811	3.8555	3.4243	3.2173	2.6707
C6	2.3830	1.5624	2.4382	2.4632	2.8552		1.5568	3.3886	2.6179	2.2430	3.4239	3.1995	3.7891	1.0910	2.2000	1.0891	2.2198
C7	2.3830	2.4382	1.5624	2.8552	2.4632	1.5568		3.3886	2.6179	3.4239	2.2430	3.7891	3.1995	2.2000	1.0910	2.2198	1.0891
H8	1.0896	2.2067	2.2067	2.6503	2.6503	3.3886	3.3886		1.7876	2.6556	2.6556	3.5292	3.5292	3.8122	3.8122	4.2705	4.2705
H9	1.0923	2.2140	2.2140	3.3448	3.3448	2.6179	2.6179	1.7876		2.6934	2.6934	4.3395	4.3395	2.6041	2.6041	3.6935	3.6935
H10	2.2582	1.0877	3.2951	2.2227	3.2705	2.2430	3.4239	2.6556	2.6934		4.2986	2.6499	4.2895	2.5099	4.0470	2.7094	4.2038
H11	2.2582	3.2951	1.0877	3.2705	2.2227	3.4239	2.2430	2.6556	2.6934	4.2986		4.2895	2.6499	4.0470	2.5099	4.2038	2.7094
H12	3.3603	2.3120	3.3619	1.0811	2.1710	3.1995	3.7891	3.5292	4.3395	2.6499	4.2895		2.6470	4.1334	4.8261	3.0879	3.9871
H13	3.3603	3.3619	2.3120	2.1710	1.0811	3.7891	3.1995	3.5292	4.3395	4.2895	2.6499	2.6470		4.8261	4.1334	3.9871	3.0879
H14	2.7971	2.1939	3.1764	3.4243	3.8555	1.0910	2.2000	3.8122	2.6041	2.5099	4.0470	4.1334	4.8261		2.3445	1.7628	2.9567
H15	2.7971	3.1764	2.1939	3.8555	3.4243	2.2000	1.0910	3.8122	2.6041	4.0470	2.5099	4.8261	4.1334	2.3445		2.9567	1.7628
H16	3.3459	2.2112	3.2091	2.6707	3.2173	1.0891	2.2198	4.2705	3.6935	2.7094	4.2038	3.0879	3.9871	1.7628	2.9567		2.4034
H17	3.3459	3.2091	2.2112	3.2173	2.6707	2.2198	1.0891	4.2705	3.6935	4.2038	2.7094	3.9871	3.0879	2.9567	1.7628	2.4034

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.177	C1	C2	C6	100.287
C1	C2	H10	117.318	C1	C3	C5	100.177
C1	C3	C7	100.287	C1	C3	H11	117.318
C2	C1	C3	93.748	C2	C1	H8	112.860
C2	C1	H9	113.289	C2	C4	C5	107.486
C2	C4	H12	124.889	C2	C6	C7	102.829
C2	C6	H14	110.280	C2	C6	H16	111.768
C3	C1	H8	112.860	C3	C1	H9	113.289
C3	C5	C4	107.486	C3	C5	H13	124.889
C3	C7	C6	102.829	C3	C7	H15	110.280
C3	C7	H17	111.768	C4	C2	C6	106.243
C4	C2	H10	116.195	C4	C5	H13	127.223
C5	C3	C7	106.243	C5	C3	H11	116.195
C5	C4	H12	127.223	C6	C2	H10	114.453
C6	C7	H15	111.163	C6	C7	H17	112.871
C7	C3	H11	114.453	C7	C6	H14	111.163
C7	C6	H16	112.871	H8	C1	H9	110.035
H14	C6	H16	107.916	H15	C7	H17	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.455
2	C	0.085
3	C	0.085
4	C	-0.206
5	C	-0.206
6	C	-0.298
7	C	-0.298
8	H	0.126
9	H	0.126
10	H	0.166
11	H	0.166
12	H	0.110
13	H	0.110
14	H	0.127
15	H	0.127
16	H	0.118
17	H	0.118

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

	x	y	z	Total
	0.189	-0.299	0.000	0.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.235	-0.293	0.000
y	-0.293	-45.979	0.000
z	0.000	0.000	-42.811

Traceless
	x	y	z
x	1.159	-0.293	0.000
y	-0.293	-2.956	0.000
z	0.000	0.000	1.796

Polar
3z²-r²	3.593
x²-y²	2.743
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	10.535	-0.560	0.000
y	-0.560	10.466	0.000
z	0.000	0.000	11.385

<r²> (average value of r²) Å²

<r²>	165.079
(<r²>)^1/2	12.848

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/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: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)