CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-270.825298
Energy at 298.15K
HF Energy	-270.610621
Nuclear repulsion energy	305.866709

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=FULLultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	15.78
2	A'	3174	3174	8.82
3	A'	3167	3167	37.00
4	A'	3163	3163	21.00
5	A'	3107	3107	37.67
6	A'	3096	3096	26.28
7	A'	1623	1623	0.58
8	A'	1578	1578	1.12
9	A'	1551	1551	3.66
10	A'	1362	1362	0.48
11	A'	1328	1328	1.11
12	A'	1218	1218	0.39
13	A'	1194	1194	6.87
14	A'	1153	1153	0.58
15	A'	1062	1062	2.14
16	A'	984	984	0.69
17	A'	937	937	3.40
18	A'	907	907	1.00
19	A'	885	885	7.25
20	A'	835	835	0.67
21	A'	787	787	1.85
22	A'	746	746	46.11
23	A'	479	479	1.42
24	A'	397	397	3.03
25	A"	3233	3233	6.36
26	A"	3168	3168	47.39
27	A"	3146	3146	1.91
28	A"	3093	3093	21.15
29	A"	1562	1562	1.56
30	A"	1391	1391	12.10
31	A"	1345	1345	0.39
32	A"	1338	1338	0.09
33	A"	1322	1322	2.69
34	A"	1280	1280	0.73
35	A"	1204	1204	0.21
36	A"	1178	1178	0.29
37	A"	1082	1082	0.78
38	A"	989	989	0.00
39	A"	971	971	1.87
40	A"	924	924	1.00
41	A"	841	841	2.16
42	A"	808	808	2.63
43	A"	693	693	0.29
44	A"	493	493	0.12
45	A"	253	253	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34152.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34152.7 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=FULLultrafine/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=FULLultrafine/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	0.365	0.000
H10	0.510	0.489	2.164
H11	0.510	0.489	-2.164
H12	-1.969	0.994	1.329
H13	-1.969	0.994	-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		1.5605	1.5605	2.3752	2.3752	2.4114	2.4114	1.0914	1.0938	2.2758	2.2758	3.3858	3.3858	2.8235	2.8235	3.3695	3.3695
C2	1.5605		2.2799	1.5346	2.3282	1.5775	2.4657	2.2177	2.2296	1.0879	3.3243	2.3246	3.3857	2.2096	3.2005	2.2204	3.2275
C3	1.5605	2.2799		2.3282	1.5346	2.4657	1.5775	2.2177	2.2296	3.3243	1.0879	3.3857	2.3246	3.2005	2.2096	3.2275	2.2204
C4	2.3752	1.5346	2.3282		1.3447	2.4733	2.8698	2.6688	3.3720	2.2420	3.2934	1.0807	2.1775	3.4409	3.8732	2.6612	3.2121
C5	2.3752	2.3282	1.5346	1.3447		2.8698	2.4733	2.6688	3.3720	3.2934	2.2420	2.1775	1.0807	3.8732	3.4409	3.2121	2.6612
C6	2.4114	1.5775	2.4657	2.4733	2.8698		1.5753	3.4132	2.6443	2.2608	3.4538	3.2087	3.8055	1.0935	2.2136	1.0910	2.2319
C7	2.4114	2.4657	1.5775	2.8698	2.4733	1.5753		3.4132	2.6443	3.4538	2.2608	3.8055	3.2087	2.2136	1.0935	2.2319	1.0910
H8	1.0914	2.2177	2.2177	2.6688	2.6688	3.4132	3.4132		1.8031	2.6693	2.6693	3.5432	3.5432	3.8420	3.8420	4.2861	4.2861
H9	1.0938	2.2296	2.2296	3.3720	3.3720	2.6443	2.6443	1.8031		2.7119	2.7119	4.3643	4.3643	2.6304	2.6304	3.7200	3.7200
H10	2.2758	1.0879	3.3243	2.2420	3.2934	2.2608	3.4538	2.6693	2.7119		4.3280	2.6647	4.3131	2.5340	4.0742	2.7261	4.2246
H11	2.2758	3.3243	1.0879	3.2934	2.2420	3.4538	2.2608	2.6693	2.7119	4.3280		4.3131	2.6647	4.0742	2.5340	4.2246	2.7261
H12	3.3858	2.3246	3.3857	1.0807	2.1775	3.2087	3.8055	3.5432	4.3643	2.6647	4.3131		2.6575	4.1494	4.8442	3.0788	3.9842
H13	3.3858	3.3857	2.3246	2.1775	1.0807	3.8055	3.2087	3.5432	4.3643	4.3131	2.6647	2.6575		4.8442	4.1494	3.9842	3.0788
H14	2.8235	2.2096	3.2005	3.4409	3.8732	1.0935	2.2136	3.8420	2.6304	2.5340	4.0742	4.1494	4.8442		2.3515	1.7787	2.9703
H15	2.8235	3.2005	2.2096	3.8732	3.4409	2.2136	1.0935	3.8420	2.6304	4.0742	2.5340	4.8442	4.1494	2.3515		2.9703	1.7787
H16	3.3695	2.2204	3.2275	2.6612	3.2121	1.0910	2.2319	4.2861	3.7200	2.7261	4.2246	3.0788	3.9842	1.7787	2.9703		2.4065
H17	3.3695	3.2275	2.2204	3.2121	2.6612	2.2319	1.0910	4.2861	3.7200	4.2246	2.7261	3.9842	3.0788	2.9703	1.7787	2.4065

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.236	C1	C2	C6	100.424
C1	C2	H10	117.363	C1	C3	C5	100.236
C1	C3	C7	100.424	C1	C3	H11	117.363
C2	C1	C3	93.852	C2	C1	H8	112.284
C2	C1	H9	113.101	C2	C4	C5	107.740
C2	C4	H12	124.546	C2	C6	C7	102.905
C2	C6	H14	110.320	C2	C6	H16	111.315
C3	C1	H8	112.284	C3	C1	H9	113.101
C3	C5	C4	107.740	C3	C5	H13	124.546
C3	C7	C6	102.905	C3	C7	H15	110.320
C3	C7	H17	111.315	C4	C2	C6	105.255
C4	C2	H10	116.468	C4	C5	H13	127.399
C5	C3	C7	105.255	C5	C3	H11	116.468
C5	C4	H12	127.399	C6	C2	H10	114.794
C6	C7	H15	110.791	C6	C7	H17	112.393
C7	C3	H11	114.794	C7	C6	H14	110.791
C7	C6	H16	112.393	H8	C1	H9	111.207
H14	C6	H16	109.021	H15	C7	H17	109.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)