CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-270.825278
Energy at 298.15K	-270.837522
HF Energy	-270.610600
Nuclear repulsion energy	305.865178

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	15.79
2	A'	3174	3174	8.88
3	A'	3168	3168	36.95
4	A'	3163	3163	20.90
5	A'	3107	3107	37.75
6	A'	3096	3096	26.36
7	A'	1623	1623	0.58
8	A'	1579	1579	1.12
9	A'	1551	1551	3.65
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	3.50
18	A'	906	906	1.02
19	A'	884	884	7.10
20	A'	836	836	0.70
21	A'	788	788	1.85
22	A'	746	746	46.17
23	A'	479	479	1.41
24	A'	397	397	3.00
25	A"	3233	3233	6.37
26	A"	3168	3168	47.40
27	A"	3146	3146	1.91
28	A"	3094	3094	21.16
29	A"	1562	1562	1.57
30	A"	1391	1391	12.09
31	A"	1345	1345	0.40
32	A"	1337	1337	0.12
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	1.02
41	A"	841	841	2.18
42	A"	807	807	2.57
43	A"	693	693	0.29
44	A"	494	494	0.12
45	A"	252	252	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34151.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34151.4 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=FULL/3-21G*

A	B	C
0.12889	0.11305	0.09941

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

Geometric Data calculated at B2PLYP=FULL/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		1.5606	1.5606	2.3751	2.3751	2.4114	2.4114	1.0914	1.0938	2.2759	2.2759	3.3857	3.3857	2.8236	2.8236	3.3696	3.3696
C2	1.5606		2.2799	1.5346	2.3283	1.5775	2.4657	2.2176	2.2298	1.0879	3.3244	2.3247	3.3857	2.2095	3.2005	2.2204	3.2274
C3	1.5606	2.2799		2.3283	1.5346	2.4657	1.5775	2.2176	2.2298	3.3244	1.0879	3.3857	2.3247	3.2005	2.2095	3.2274	2.2204
C4	2.3751	1.5346	2.3283		1.3447	2.4734	2.8698	2.6684	3.3721	2.2421	3.2935	1.0808	2.1775	3.4410	3.8733	2.6614	3.2122
C5	2.3751	2.3283	1.5346	1.3447		2.8698	2.4734	2.6684	3.3721	3.2935	2.2421	2.1775	1.0808	3.8733	3.4410	3.2122	2.6614
C6	2.4114	1.5775	2.4657	2.4734	2.8698		1.5751	3.4132	2.6447	2.2607	3.4537	3.2090	3.8057	1.0935	2.2135	1.0910	2.2317
C7	2.4114	2.4657	1.5775	2.8698	2.4734	1.5751		3.4132	2.6447	3.4537	2.2607	3.8057	3.2090	2.2135	1.0935	2.2317	1.0910
H8	1.0914	2.2176	2.2176	2.6684	2.6684	3.4132	3.4132		1.8031	2.6694	2.6694	3.5427	3.5427	3.8421	3.8421	4.2860	4.2860
H9	1.0938	2.2298	2.2298	3.3721	3.3721	2.6447	2.6447	1.8031		2.7119	2.7119	4.3643	4.3643	2.6309	2.6309	3.7205	3.7205
H10	2.2759	1.0879	3.3244	2.2421	3.2935	2.2607	3.4537	2.6694	2.7119		4.3281	2.6648	4.3131	2.5339	4.0741	2.7261	4.2245
H11	2.2759	3.3244	1.0879	3.2935	2.2421	3.4537	2.2607	2.6694	2.7119	4.3281		4.3131	2.6648	4.0741	2.5339	4.2245	2.7261
H12	3.3857	2.3247	3.3857	1.0808	2.1775	3.2090	3.8057	3.5427	4.3643	2.6648	4.3131		2.6575	4.1496	4.8444	3.0792	3.9845
H13	3.3857	3.3857	2.3247	2.1775	1.0808	3.8057	3.2090	3.5427	4.3643	4.3131	2.6648	2.6575		4.8444	4.1496	3.9845	3.0792
H14	2.8236	2.2095	3.2005	3.4410	3.8733	1.0935	2.2135	3.8421	2.6309	2.5339	4.0741	4.1496	4.8444		2.3515	1.7786	2.9701
H15	2.8236	3.2005	2.2095	3.8733	3.4410	2.2135	1.0935	3.8421	2.6309	4.0741	2.5339	4.8444	4.1496	2.3515		2.9701	1.7786
H16	3.3696	2.2204	3.2274	2.6614	3.2122	1.0910	2.2317	4.2860	3.7205	2.7261	4.2245	3.0792	3.9845	1.7786	2.9701		2.4062
H17	3.3696	3.2274	2.2204	3.2122	2.6614	2.2317	1.0910	4.2860	3.7205	4.2245	2.7261	3.9845	3.0792	2.9701	1.7786	2.4062

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.227	C1	C2	C6	100.427
C1	C2	H10	117.364	C1	C3	C5	100.227
C1	C3	C7	100.427	C1	C3	H11	117.364
C2	C1	C3	93.850	C2	C1	H8	112.277
C2	C1	H9	113.110	C2	C4	C5	107.740
C2	C4	H12	124.550	C2	C6	C7	102.909
C2	C6	H14	110.315	C2	C6	H16	111.319
C3	C1	H8	112.277	C3	C1	H9	113.110
C3	C5	C4	107.740	C3	C5	H13	124.550
C3	C7	C6	102.909	C3	C7	H15	110.315
C3	C7	H17	111.319	C4	C2	C6	105.261
C4	C2	H10	116.470	C4	C5	H13	127.396
C5	C3	C7	105.261	C5	C3	H11	116.470
C5	C4	H12	127.396	C6	C2	H10	114.791
C6	C7	H15	110.795	C6	C7	H17	112.389
C7	C3	H11	114.791	C7	C6	H14	110.795
C7	C6	H16	112.389	H8	C1	H9	111.206
H14	C6	H16	109.017	H15	C7	H17	109.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)