CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-270.751576
Energy at 298.15K	-270.764288
HF Energy	-270.751576
Nuclear repulsion energy	308.109336

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3081	23.51
2	A'	3290	2970	15.77
3	A'	3280	2961	53.00
4	A'	3272	2954	55.89
5	A'	3222	2909	64.19
6	A'	3213	2901	41.32
7	A'	1795	1621	0.99
8	A'	1672	1509	1.29
9	A'	1649	1489	3.28
10	A'	1474	1331	0.16
11	A'	1440	1300	0.95
12	A'	1325	1197	1.33
13	A'	1267	1144	5.83
14	A'	1231	1111	0.93
15	A'	1148	1036	2.85
16	A'	1053	951	1.75
17	A'	1020	921	2.27
18	A'	978	883	4.19
19	A'	950	857	11.90
20	A'	895	809	1.13
21	A'	845	763	15.27
22	A'	836	755	38.54
23	A'	523	472	1.15
24	A'	427	386	2.67
25	A"	3381	3053	9.16
26	A"	3282	2964	90.08
27	A"	3252	2936	3.02
28	A"	3204	2893	35.06
29	A"	1652	1491	1.22
30	A"	1504	1358	12.92
31	A"	1457	1315	0.11
32	A"	1440	1300	0.35
33	A"	1431	1292	2.19
34	A"	1372	1238	0.57
35	A"	1316	1189	0.03
36	A"	1256	1134	1.05
37	A"	1174	1060	1.65
38	A"	1110	1002	1.36
39	A"	1056	953	0.05
40	A"	1001	903	0.86
41	A"	903	815	1.96
42	A"	869	785	4.09
43	A"	739	667	0.38
44	A"	531	480	0.12
45	A"	282	255	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36213.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 32697.3 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 HF/6-31G

A	B	C
0.13196	0.11403	0.10019

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.135	0.785	0.000
C2	0.220	0.246	1.127
C3	0.220	0.246	-1.127
C4	-1.126	0.795	0.665
C5	-1.126	0.795	-0.665
C6	0.220	-1.280	0.780
C7	0.220	-1.280	-0.780
H8	1.215	1.864	0.000
H9	2.125	0.344	0.000
H10	0.502	0.472	2.144
H11	0.502	0.472	-2.144
H12	-1.937	1.050	1.316
H13	-1.937	1.050	-1.316
H14	1.110	-1.759	1.173
H15	1.110	-1.759	-1.173
H16	-0.639	-1.787	1.198
H17	-0.639	-1.787	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5480	1.5480	2.3557	2.3557	2.3893	2.3893	1.0817	1.0844	2.2573	2.2573	3.3522	3.3522	2.8015	2.8015	3.3465	3.3465
C2	1.5480		2.2533	1.5254	2.3068	1.5644	2.4418	2.2083	2.2154	1.0796	3.2906	2.3102	3.3569	2.1934	3.1779	2.2085	3.2053
C3	1.5480	2.2533		2.3068	1.5254	2.4418	1.5644	2.2083	2.2154	3.2906	1.0796	3.3569	2.3102	3.1779	2.1934	3.2053	2.2085
C4	2.3557	1.5254	2.3068		1.3290	2.4758	2.8641	2.6571	3.3485	2.2230	3.2620	1.0716	2.1557	3.4319	3.8596	2.6814	3.2207
C5	2.3557	2.3068	1.5254	1.3290		2.8641	2.4758	2.6571	3.3485	3.2620	2.2230	2.1557	1.0716	3.8596	3.4319	3.2207	2.6814
C6	2.3893	1.5644	2.4418	2.4758	2.8641		1.5599	3.3883	2.6220	2.2380	3.4202	3.2201	3.8047	1.0843	2.1992	1.0820	2.2151
C7	2.3893	2.4418	1.5644	2.8641	2.4758	1.5599		3.3883	2.6220	3.4202	2.2380	3.8047	3.2201	2.1992	1.0843	2.2151	1.0820
H8	1.0817	2.2083	2.2083	2.6571	2.6571	3.3883	3.3883		1.7716	2.6538	2.6538	3.5112	3.5112	3.8093	3.8093	4.2665	4.2665
H9	1.0844	2.2154	2.2154	3.3485	3.3485	2.6220	2.6220	1.7716		2.6923	2.6923	4.3281	4.3281	2.6134	2.6134	3.6906	3.6906
H10	2.2573	1.0796	3.2906	2.2230	3.2620	2.2380	3.4202	2.6538	2.6923		4.2880	2.6395	4.2727	2.5075	4.0436	2.7023	4.1920
H11	2.2573	3.2906	1.0796	3.2620	2.2230	3.4202	2.2380	2.6538	2.6923	4.2880		4.2727	2.6395	4.0436	2.5075	4.1920	2.7023
H12	3.3522	2.3102	3.3569	1.0716	2.1557	3.2201	3.8047	3.5112	4.3281	2.6395	4.2727		2.6326	4.1464	4.8343	3.1223	4.0067
H13	3.3522	3.3569	2.3102	2.1557	1.0716	3.8047	3.2201	3.5112	4.3281	4.2727	2.6395	2.6326		4.8343	4.1464	4.0067	3.1223
H14	2.8015	2.1934	3.1779	3.4319	3.8596	1.0843	2.1992	3.8093	2.6134	2.5075	4.0436	4.1464	4.8343		2.3469	1.7497	2.9466
H15	2.8015	3.1779	2.1934	3.8596	3.4319	2.1992	1.0843	3.8093	2.6134	4.0436	2.5075	4.8343	4.1464	2.3469		2.9466	1.7497
H16	3.3465	2.2085	3.2053	2.6814	3.2207	1.0820	2.2151	4.2665	3.6906	2.7023	4.1920	3.1223	4.0067	1.7497	2.9466		2.3951
H17	3.3465	3.2053	2.2085	3.2207	2.6814	2.2151	1.0820	4.2665	3.6906	4.1920	2.7023	4.0067	3.1223	2.9466	1.7497	2.3951

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.080	C1	C2	C6	100.288
C1	C2	H10	117.313	C1	C3	C5	100.080
C1	C3	C7	100.288	C1	C3	H11	117.313
C2	C1	C3	93.410	C2	C1	H8	113.037
C2	C1	H9	113.442	C2	C4	C5	107.637
C2	C4	H12	124.717	C2	C6	C7	102.804
C2	C6	H14	110.495	C2	C6	H16	111.835
C3	C1	H8	113.037	C3	C1	H9	113.442
C3	C5	C4	107.637	C3	C5	H13	124.717
C3	C7	C6	102.804	C3	C7	H15	110.495
C3	C7	H17	111.835	C4	C2	C6	106.502
C4	C2	H10	116.109	C4	C5	H13	127.463
C5	C3	C7	106.502	C5	C3	H11	116.109
C5	C4	H12	127.463	C6	C2	H10	114.409
C6	C7	H15	111.278	C6	C7	H17	112.700
C7	C3	H11	114.409	C7	C6	H14	111.278
C7	C6	H16	112.700	H8	C1	H9	109.746
H14	C6	H16	107.737	H15	C7	H17	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.290
3	C	-0.290
4	C	-0.142
5	C	-0.142
6	C	-0.280
7	C	-0.280
8	H	0.169
9	H	0.152
10	H	0.166
11	H	0.166
12	H	0.192
13	H	0.192
14	H	0.159
15	H	0.159
16	H	0.162
17	H	0.162

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

	x	y	z	Total
	0.058	-0.214	0.000	0.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.956	-0.472	0.000
y	-0.472	-45.589	0.000
z	0.000	0.000	-42.518

Traceless
	x	y	z
x	1.097	-0.472	0.000
y	-0.472	-2.852	0.000
z	0.000	0.000	1.754

Polar
3z²-r²	3.509
x²-y²	2.633
xy	-0.472
xz	0.000
yz	0.000

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

	x	y	z
x	9.021	-0.590	0.000
y	-0.590	8.443	0.000
z	0.000	0.000	10.230

<r²> (average value of r²) Å²

<r²>	165.252
(<r²>)^1/2	12.855

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)