CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-272.012534
Energy at 298.15K
HF Energy	-270.941861
Nuclear repulsion energy	308.169053

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 CCSD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP

A	B	C
0.13195	0.11464	0.10038

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

Geometric Data calculated at CCSD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.785	0.000
C2	0.222	0.246	1.126
C3	0.222	0.246	-1.126
C4	-1.123	0.792	0.670
C5	-1.123	0.792	-0.670
C6	0.222	-1.275	0.780
C7	0.222	-1.275	-0.780
H8	1.201	1.873	0.000
H9	2.125	0.339	0.000
H10	0.509	0.478	2.150
H11	0.509	0.478	-2.150
H12	-1.950	1.023	1.327
H13	-1.950	1.023	-1.327
H14	1.122	-1.753	1.173
H15	1.122	-1.753	-1.173
H16	-0.645	-1.786	1.202
H17	-0.645	-1.786	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5409	1.5409	2.3460	2.3460	2.3802	2.3802	1.0912	1.0941	2.2576	2.2576	3.3586	3.3586	2.7955	2.7955	3.3446	3.3446
C2	1.5409		2.2514	1.5209	2.3086	1.5594	2.4377	2.2078	2.2129	1.0890	3.2965	2.3159	3.3674	2.1926	3.1764	2.2100	3.2088
C3	1.5409	2.2514		2.3086	1.5209	2.4377	1.5594	2.2078	2.2129	3.2965	1.0890	3.3674	2.3159	3.1764	2.1926	3.2088	2.2100
C4	2.3460	1.5209	2.3086		1.3398	2.4676	2.8598	2.6493	3.3466	2.2257	3.2734	1.0820	2.1743	3.4303	3.8614	2.6746	3.2210
C5	2.3460	2.3086	1.5209	1.3398		2.8598	2.4676	2.6493	3.3466	3.2734	2.2257	2.1743	1.0820	3.8614	3.4303	3.2210	2.6746
C6	2.3802	1.5594	2.4377	2.4676	2.8598		1.5594	3.3876	2.6138	2.2431	3.4259	3.2092	3.7998	1.0928	2.2029	1.0912	2.2225
C7	2.3802	2.4377	1.5594	2.8598	2.4676	1.5594		3.3876	2.6138	3.4259	2.2431	3.7998	3.2092	2.2029	1.0928	2.2225	1.0912
H8	1.0912	2.2078	2.2078	2.6493	2.6493	3.3876	3.3876		1.7911	2.6549	2.6549	3.5235	3.5235	3.8118	3.8118	4.2708	4.2708
H9	1.0941	2.2129	2.2129	3.3466	3.3466	2.6138	2.6138	1.7911		2.6928	2.6928	4.3401	4.3401	2.5991	2.5991	3.6917	3.6917
H10	2.2576	1.0890	3.2965	2.2257	3.2734	2.2431	3.4259	2.6549	2.6928		4.3002	2.6505	4.2943	2.5110	4.0489	2.7118	4.2062
H11	2.2576	3.2965	1.0890	3.2734	2.2257	3.4259	2.2431	2.6549	2.6928	4.3002		4.2943	2.6505	4.0489	2.5110	4.2062	2.7118
H12	3.3586	2.3159	3.3674	1.0820	2.1743	3.2092	3.7998	3.5235	4.3401	2.6505	4.2943		2.6546	4.1438	4.8373	3.1000	3.9990
H13	3.3586	3.3674	2.3159	2.1743	1.0820	3.7998	3.2092	3.5235	4.3401	4.2943	2.6505	2.6546		4.8373	4.1438	3.9990	3.1000
H14	2.7955	2.1926	3.1764	3.4303	3.8614	1.0928	2.2029	3.8118	2.5991	2.5110	4.0489	4.1438	4.8373		2.3461	1.7677	2.9606
H15	2.7955	3.1764	2.1926	3.8614	3.4303	2.2029	1.0928	3.8118	2.5991	4.0489	2.5110	4.8373	4.1438	2.3461		2.9606	1.7677
H16	3.3446	2.2100	3.2088	2.6746	3.2210	1.0912	2.2225	4.2708	3.6917	2.7118	4.2062	3.1000	3.9990	1.7677	2.9606		2.4042
H17	3.3446	3.2088	2.2100	3.2210	2.6746	2.2225	1.0912	4.2708	3.6917	4.2062	2.7118	3.9990	3.1000	2.9606	1.7677	2.4042

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.028	C1	C2	C6	100.304
C1	C2	H10	117.245	C1	C3	C5	100.028
C1	C3	C7	100.304	C1	C3	H11	117.245
C2	C1	C3	93.862	C2	C1	H8	112.917
C2	C1	H9	113.146	C2	C4	C5	107.437
C2	C4	H12	124.815	C2	C6	C7	102.820
C2	C6	H14	110.290	C2	C6	H16	111.760
C3	C1	H8	112.917	C3	C1	H9	113.146
C3	C5	C4	107.437	C3	C5	H13	124.815
C3	C7	C6	102.820	C3	C7	H15	110.290
C3	C7	H17	111.760	C4	C2	C6	106.463
C4	C2	H10	116.042	C4	C5	H13	127.412
C5	C3	C7	106.463	C5	C3	H11	116.042
C5	C4	H12	127.412	C6	C2	H10	114.602
C6	C7	H15	111.098	C6	C7	H17	112.774
C7	C3	H11	114.602	C7	C6	H14	111.098
C7	C6	H16	112.774	H8	C1	H9	110.092
H14	C6	H16	108.073	H15	C7	H17	108.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CCSD/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: CCSD/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)