CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-271.906428
Energy at 298.15K	-271.918665
HF Energy	-270.879322
Nuclear repulsion energy	306.255494

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	15.22
2	A'	3156	3019	25.48
3	A'	3151	3015	48.62
4	A'	3148	3012	11.12
5	A'	3094	2960	47.59
6	A'	3083	2949	34.85
7	A'	1665	1593	0.84
8	A'	1515	1449	0.77
9	A'	1493	1429	2.43
10	A'	1347	1289	0.33
11	A'	1334	1276	0.83
12	A'	1218	1165	0.37
13	A'	1155	1105	3.44
14	A'	1116	1067	0.74
15	A'	1053	1008	1.12
16	A'	990	947	0.42
17	A'	981	939	0.11
18	A'	937	897	0.61
19	A'	906	867	4.26
20	A'	825	789	0.27
21	A'	791	757	4.70
22	A'	729	697	35.77
23	A'	478	458	0.75
24	A'	383	366	2.10
25	A"	3225	3085	7.02
26	A"	3146	3010	65.78
27	A"	3134	2998	2.31
28	A"	3080	2947	25.67
29	A"	1487	1423	0.47
30	A"	1386	1326	5.84
31	A"	1327	1269	1.74
32	A"	1295	1239	0.09
33	A"	1290	1234	0.40
34	A"	1253	1198	0.19
35	A"	1218	1165	0.10
36	A"	1146	1096	0.16
37	A"	1058	1012	0.45
38	A"	975	933	0.01
39	A"	961	919	0.00
40	A"	934	893	3.14
41	A"	857	820	2.63
42	A"	816	780	1.21
43	A"	675	646	0.36
44	A"	481	461	0.08
45	A"	251	240	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33896.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 32428.5 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 CCD/cc-pVDZ

A	B	C
0.13010	0.11342	0.09946

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.795	0.000
C2	0.225	0.248	1.131
C3	0.225	0.248	-1.131
C4	-1.131	0.790	0.676
C5	-1.131	0.790	-0.676
C6	0.225	-1.278	0.782
C7	0.225	-1.278	-0.782
H8	1.202	1.895	0.000
H9	2.144	0.350	0.000
H10	0.515	0.480	2.168
H11	0.515	0.480	-2.168
H12	-1.974	1.013	1.338
H13	-1.974	1.013	-1.338
H14	1.134	-1.764	1.180
H15	1.134	-1.764	-1.180
H16	-0.650	-1.796	1.211
H17	-0.650	-1.796	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5495	1.5495	2.3619	2.3619	2.3936	2.3936	1.1029	1.1057	2.2754	2.2754	3.3888	3.3888	2.8174	2.8174	3.3692	3.3692
C2	1.5495		2.2628	1.5294	2.3234	1.5657	2.4478	2.2242	2.2302	1.1010	3.3199	2.3371	3.3937	2.2088	3.1965	2.2252	3.2299
C3	1.5495	2.2628		2.3234	1.5294	2.4478	1.5657	2.2242	2.2302	3.3199	1.1010	3.3937	2.3371	3.1965	2.2088	3.2299	2.2252
C4	2.3619	1.5294	2.3234		1.3520	2.4747	2.8705	2.6691	3.3732	2.2434	3.3006	1.0947	2.1947	3.4503	3.8852	2.6841	3.2372
C5	2.3619	2.3234	1.5294	1.3520		2.8705	2.4747	2.6691	3.3732	3.3006	2.2434	2.1947	1.0947	3.8852	3.4503	3.2372	2.6841
C6	2.3936	1.5657	2.4478	2.4747	2.8705		1.5646	3.4110	2.6351	2.2571	3.4464	3.2237	3.8183	1.1048	2.2164	1.1031	2.2375
C7	2.3936	2.4478	1.5657	2.8705	2.4747	1.5646		3.4110	2.6351	3.4464	2.2571	3.8183	3.2237	2.2164	1.1048	2.2375	1.1031
H8	1.1029	2.2242	2.2242	2.6691	2.6691	3.4110	3.4110		1.8101	2.6781	2.6781	3.5574	3.5574	3.8452	3.8452	4.3036	4.3036
H9	1.1057	2.2302	2.2302	3.3732	3.3732	2.6351	2.6351	1.8101		2.7144	2.7144	4.3805	4.3805	2.6228	2.6228	3.7248	3.7248
H10	2.2754	1.1010	3.3199	2.2434	3.3006	2.2571	3.4464	2.6781	2.7144		4.3353	2.6777	4.3327	2.5287	4.0773	2.7303	4.2374
H11	2.2754	3.3199	1.1010	3.3006	2.2434	3.4464	2.2571	2.6781	2.7144	4.3353		4.3327	2.6777	4.0773	2.5287	4.2374	2.7303
H12	3.3888	2.3371	3.3937	1.0947	2.1947	3.2237	3.8183	3.5574	4.3805	2.6777	4.3327		2.6762	4.1709	4.8694	3.1086	4.0182
H13	3.3888	3.3937	2.3371	2.1947	1.0947	3.8183	3.2237	3.5574	4.3805	4.3327	2.6777	2.6762		4.8694	4.1709	4.0182	3.1086
H14	2.8174	2.2088	3.1965	3.4503	3.8852	1.1048	2.2164	3.8452	2.6228	2.5287	4.0773	4.1709	4.8694		2.3596	1.7838	2.9828
H15	2.8174	3.1965	2.2088	3.8852	3.4503	2.2164	1.1048	3.8452	2.6228	4.0773	2.5287	4.8694	4.1709	2.3596		2.9828	1.7838
H16	3.3692	2.2252	3.2299	2.6841	3.2372	1.1031	2.2375	4.3036	3.7248	2.7303	4.2374	3.1086	4.0182	1.7838	2.9828		2.4221
H17	3.3692	3.2299	2.2252	3.2372	2.6841	2.2375	1.1031	4.3036	3.7248	4.2374	2.7303	4.0182	3.1086	2.9828	1.7838	2.4221

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.192	C1	C2	C6	100.413
C1	C2	H10	117.287	C1	C3	C5	100.192
C1	C3	C7	100.413	C1	C3	H11	117.287
C2	C1	C3	93.800	C2	C1	H8	112.893
C2	C1	H9	113.206	C2	C4	C5	107.323
C2	C4	H12	125.080	C2	C6	C7	102.883
C2	C6	H14	110.409	C2	C6	H16	111.804
C3	C1	H8	112.893	C3	C1	H9	113.206
C3	C5	C4	107.323	C3	C5	H13	125.080
C3	C7	C6	102.883	C3	C7	H15	110.409
C3	C7	H17	111.804	C4	C2	C6	106.170
C4	C2	H10	116.104	C4	C5	H13	127.213
C5	C3	C7	106.170	C5	C3	H11	116.104
C5	C4	H12	127.213	C6	C2	H10	114.522
C6	C7	H15	111.086	C6	C7	H17	112.873
C7	C3	H11	114.522	C7	C6	H14	111.086
C7	C6	H16	112.873	H8	C1	H9	110.078
H14	C6	H16	107.786	H15	C7	H17	107.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)