CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-270.821690
Energy at 298.15K	-270.833933
HF Energy	-270.610589
Nuclear repulsion energy	305.847164

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	15.82
2	A'	3174	3174	8.89
3	A'	3168	3168	37.04
4	A'	3163	3163	20.90
5	A'	3107	3107	37.80
6	A'	3096	3096	26.38
7	A'	1623	1623	0.58
8	A'	1579	1579	1.11
9	A'	1551	1551	3.64
10	A'	1362	1362	0.49
11	A'	1327	1327	1.10
12	A'	1218	1218	0.36
13	A'	1194	1194	6.89
14	A'	1153	1153	0.58
15	A'	1062	1062	2.16
16	A'	984	984	0.70
17	A'	937	937	3.49
18	A'	906	906	1.03
19	A'	884	884	7.08
20	A'	836	836	0.70
21	A'	787	787	1.84
22	A'	746	746	46.19
23	A'	479	479	1.41
24	A'	397	397	3.00
25	A"	3233	3233	6.39
26	A"	3168	3168	47.48
27	A"	3146	3146	1.92
28	A"	3094	3094	21.18
29	A"	1562	1562	1.56
30	A"	1390	1390	12.08
31	A"	1345	1345	0.40
32	A"	1337	1337	0.11
33	A"	1322	1322	2.67
34	A"	1280	1280	0.71
35	A"	1203	1203	0.21
36	A"	1178	1178	0.30
37	A"	1081	1081	0.80
38	A"	989	989	0.01
39	A"	972	972	1.87
40	A"	923	923	1.03
41	A"	840	840	2.18
42	A"	807	807	2.57
43	A"	693	693	0.29
44	A"	493	493	0.12
45	A"	252	252	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34148.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34148.7 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/3-21G*

A	B	C
0.12888	0.11304	0.09940

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.807	0.000
C2	0.227	0.256	1.140
C3	0.227	0.256	-1.140
C4	-1.138	0.777	0.672
C5	-1.138	0.777	-0.672
C6	0.227	-1.282	0.788
C7	0.227	-1.282	-0.788
H8	1.189	1.897	0.000
H9	2.140	0.366	0.000
H10	0.510	0.489	2.164
H11	0.510	0.489	-2.164
H12	-1.969	0.995	1.329
H13	-1.969	0.995	-1.329
H14	1.130	-1.760	1.176
H15	1.130	-1.760	-1.176
H16	-0.648	-1.784	1.203
H17	-0.648	-1.784	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5607	1.5607	2.3752	2.3752	2.4116	2.4116	1.0914	1.0938	2.2760	2.2760	3.3859	3.3859	2.8237	2.8237	3.3698	3.3698
C2	1.5607		2.2801	1.5347	2.3284	1.5776	2.4658	2.2177	2.2299	1.0879	3.3245	2.3248	3.3859	2.2096	3.2007	2.2205	3.2276
C3	1.5607	2.2801		2.3284	1.5347	2.4658	1.5776	2.2177	2.2299	3.3245	1.0879	3.3859	2.3248	3.2007	2.2096	3.2276	2.2205
C4	2.3752	1.5347	2.3284		1.3448	2.4736	2.8700	2.6685	3.3722	2.2422	3.2937	1.0808	2.1776	3.4412	3.8735	2.6615	3.2125
C5	2.3752	2.3284	1.5347	1.3448		2.8700	2.4736	2.6685	3.3722	3.2937	2.2422	2.1776	1.0808	3.8735	3.4412	3.2125	2.6615
C6	2.4116	1.5776	2.4658	2.4736	2.8700		1.5752	3.4134	2.6449	2.2609	3.4539	3.2091	3.8059	1.0935	2.2136	1.0911	2.2318
C7	2.4116	2.4658	1.5776	2.8700	2.4736	1.5752		3.4134	2.6449	3.4539	2.2609	3.8059	3.2091	2.2136	1.0935	2.2318	1.0911
H8	1.0914	2.2177	2.2177	2.6685	2.6685	3.4134	3.4134		1.8032	2.6695	2.6695	3.5429	3.5429	3.8423	3.8423	4.2863	4.2863
H9	1.0938	2.2299	2.2299	3.3722	3.3722	2.6449	2.6449	1.8032		2.7121	2.7121	4.3645	4.3645	2.6310	2.6310	3.7206	3.7206
H10	2.2760	1.0879	3.3245	2.2422	3.2937	2.2609	3.4539	2.6695	2.7121		4.3283	2.6650	4.3134	2.5340	4.0743	2.7263	4.2247
H11	2.2760	3.3245	1.0879	3.2937	2.2422	3.4539	2.2609	2.6695	2.7121	4.3283		4.3134	2.6650	4.0743	2.5340	4.2247	2.7263
H12	3.3859	2.3248	3.3859	1.0808	2.1776	3.2091	3.8059	3.5429	4.3645	2.6650	4.3134		2.6576	4.1497	4.8446	3.0793	3.9846
H13	3.3859	3.3859	2.3248	2.1776	1.0808	3.8059	3.2091	3.5429	4.3645	4.3134	2.6650	2.6576		4.8446	4.1497	3.9846	3.0793
H14	2.8237	2.2096	3.2007	3.4412	3.8735	1.0935	2.2136	3.8423	2.6310	2.5340	4.0743	4.1497	4.8446		2.3517	1.7787	2.9703
H15	2.8237	3.2007	2.2096	3.8735	3.4412	2.2136	1.0935	3.8423	2.6310	4.0743	2.5340	4.8446	4.1497	2.3517		2.9703	1.7787
H16	3.3698	2.2205	3.2276	2.6615	3.2125	1.0911	2.2318	4.2863	3.7206	2.7263	4.2247	3.0793	3.9846	1.7787	2.9703		2.4063
H17	3.3698	3.2276	2.2205	3.2125	2.6615	2.2318	1.0911	4.2863	3.7206	4.2247	2.7263	3.9846	3.0793	2.9703	1.7787	2.4063

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.226	C1	C2	C6	100.428
C1	C2	H10	117.363	C1	C3	C5	100.226
C1	C3	C7	100.428	C1	C3	H11	117.363
C2	C1	C3	93.850	C2	C1	H8	112.277
C2	C1	H9	113.109	C2	C4	C5	107.740
C2	C4	H12	124.549	C2	C6	C7	102.909
C2	C6	H14	110.314	C2	C6	H16	111.318
C3	C1	H8	112.277	C3	C1	H9	113.109
C3	C5	C4	107.740	C3	C5	H13	124.549
C3	C7	C6	102.909	C3	C7	H15	110.314
C3	C7	H17	111.318	C4	C2	C6	105.263
C4	C2	H10	116.471	C4	C5	H13	127.396
C5	C3	C7	105.263	C5	C3	H11	116.471
C5	C4	H12	127.396	C6	C2	H10	114.790
C6	C7	H15	110.796	C6	C7	H17	112.389
C7	C3	H11	114.790	C7	C6	H14	110.796
C7	C6	H16	112.389	H8	C1	H9	111.207
H14	C6	H16	109.019	H15	C7	H17	109.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.333
3	C	-0.333
4	C	-0.124
5	C	-0.124
6	C	-0.327
7	C	-0.327
8	H	0.197
9	H	0.180
10	H	0.176
11	H	0.176
12	H	0.181
13	H	0.181
14	H	0.189
15	H	0.189
16	H	0.192
17	H	0.192

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

	x	y	z	Total
	0.071	-0.262	0.000	0.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.658	-0.408	0.000
y	-0.408	-45.476	0.000
z	0.000	0.000	-42.422

Traceless
	x	y	z
x	1.291	-0.408	0.000
y	-0.408	-2.936	0.000
z	0.000	0.000	1.645

Polar
3z²-r²	3.290
x²-y²	2.818
xy	-0.408
xz	0.000
yz	0.000

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

	x	y	z
x	8.979	-0.648	0.000
y	-0.648	8.200	0.000
z	0.000	0.000	9.787

<r²> (average value of r²) Å²

<r²>	166.867
(<r²>)^1/2	12.918

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)