CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-270.951901
Energy at 298.15K	-270.964524
HF Energy	-270.951901
Nuclear repulsion energy	309.615623

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3034	18.23
2	A'	3239	2930	16.98
3	A'	3232	2924	78.75
4	A'	3226	2919	43.03
5	A'	3188	2884	79.33
6	A'	3172	2869	46.51
7	A'	1778	1608	5.24
8	A'	1641	1485	0.46
9	A'	1620	1465	3.02
10	A'	1454	1316	0.61
11	A'	1433	1297	0.67
12	A'	1317	1192	0.80
13	A'	1242	1124	4.17
14	A'	1204	1089	1.31
15	A'	1124	1017	1.63
16	A'	1037	938	1.87
17	A'	1018	920	1.03
18	A'	975	882	1.78
19	A'	942	852	7.74
20	A'	880	796	0.24
21	A'	833	754	12.48
22	A'	807	730	41.50
23	A'	513	464	1.40
24	A'	411	372	2.97
25	A"	3327	3010	12.16
26	A"	3232	2924	109.45
27	A"	3209	2903	5.51
28	A"	3170	2867	33.89
29	A"	1614	1460	0.53
30	A"	1489	1347	11.27
31	A"	1433	1296	1.98
32	A"	1408	1274	0.18
33	A"	1402	1269	0.81
34	A"	1350	1221	0.35
35	A"	1312	1187	0.13
36	A"	1233	1116	0.80
37	A"	1145	1036	1.90
38	A"	1077	975	2.01
39	A"	1031	932	0.21
40	A"	991	897	1.74
41	A"	896	811	2.06
42	A"	859	777	2.50
43	A"	723	654	0.62
44	A"	520	470	0.11
45	A"	278	252	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35669.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 32266.9 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/daug-cc-pVTZ

A	B	C
0.13325	0.11525	0.10134

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.783	0.000
C2	0.221	0.245	1.119
C3	0.221	0.245	-1.119
C4	-1.121	0.789	0.660
C5	-1.121	0.789	-0.660
C6	0.221	-1.271	0.777
C7	0.221	-1.271	-0.777
H8	1.208	1.862	0.000
H9	2.117	0.342	0.000
H10	0.501	0.475	2.137
H11	0.501	0.475	-2.137
H12	-1.943	1.025	1.307
H13	-1.943	1.025	-1.307
H14	1.112	-1.748	1.168
H15	1.112	-1.748	-1.168
H16	-0.635	-1.782	1.196
H17	-0.635	-1.782	-1.196

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5368	1.5368	2.3415	2.3415	2.3753	2.3753	1.0814	1.0846	2.2475	2.2475	3.3441	3.3441	2.7878	2.7878	3.3336	3.3336
C2	1.5368		2.2389	1.5188	2.2936	1.5540	2.4280	2.2000	2.2039	1.0799	3.2763	2.3074	3.3432	2.1839	3.1619	2.2021	3.1944
C3	1.5368	2.2389		2.2936	1.5188	2.4280	1.5540	2.2000	2.2039	3.2763	1.0799	3.3432	2.3074	3.1619	2.1839	3.1944	2.2021
C4	2.3415	1.5188	2.2936		1.3192	2.4607	2.8471	2.6473	3.3341	2.2161	3.2479	1.0727	2.1446	3.4173	3.8416	2.6710	3.2078
C5	2.3415	2.2936	1.5188	1.3192		2.8471	2.4607	2.6473	3.3341	3.2479	2.2161	2.1446	1.0727	3.8416	3.4173	3.2078	2.6710
C6	2.3753	1.5540	2.4280	2.4607	2.8471		1.5546	3.3748	2.6078	2.2300	3.4083	3.1988	3.7810	1.0834	2.1918	1.0814	2.2109
C7	2.3753	2.4280	1.5540	2.8471	2.4607	1.5546		3.3748	2.6078	3.4083	2.2300	3.7810	3.1988	2.1918	1.0834	2.2109	1.0814
H8	1.0814	2.2000	2.2000	2.6473	2.6473	3.3748	3.3748		1.7703	2.6436	2.6436	3.5119	3.5119	3.7952	3.7952	4.2549	4.2549
H9	1.0846	2.2039	2.2039	3.3341	3.3341	2.6078	2.6078	1.7703		2.6821	2.6821	4.3190	4.3190	2.5970	2.5970	3.6765	3.6765
H10	2.2475	1.0799	3.2763	2.2161	3.2479	2.2300	3.4083	2.6436	2.6821		4.2735	2.6388	4.2585	2.5008	4.0290	2.6963	4.1824
H11	2.2475	3.2763	1.0799	3.2479	2.2161	3.4083	2.2300	2.6436	2.6821	4.2735		4.2585	2.6388	4.0290	2.5008	4.1824	2.6963
H12	3.3441	2.3074	3.3432	1.0727	2.1446	3.1988	3.7810	3.5119	4.3190	2.6388	4.2585		2.6141	4.1279	4.8108	3.0992	3.9822
H13	3.3441	3.3432	2.3074	2.1446	1.0727	3.7810	3.1988	3.5119	4.3190	4.2585	2.6388	2.6141		4.8108	4.1279	3.9822	3.0992
H14	2.7878	2.1839	3.1619	3.4173	3.8416	1.0834	2.1918	3.7952	2.5970	2.5008	4.0290	4.1279	4.8108		2.3351	1.7470	2.9390
H15	2.7878	3.1619	2.1839	3.8416	3.4173	2.1918	1.0834	3.7952	2.5970	4.0290	2.5008	4.8108	4.1279	2.3351		2.9390	1.7470
H16	3.3336	2.2021	3.1944	2.6710	3.2078	1.0814	2.2109	4.2549	3.6765	2.6963	4.1824	3.0992	3.9822	1.7470	2.9390		2.3920
H17	3.3336	3.1944	2.2021	3.2078	2.6710	2.2109	1.0814	4.2549	3.6765	4.1824	2.6963	3.9822	3.0992	2.9390	1.7470	2.3920

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.041	C1	C2	C6	100.438
C1	C2	H10	117.318	C1	C3	C5	100.041
C1	C3	C7	100.438	C1	C3	H11	117.318
C2	C1	C3	93.509	C2	C1	H8	113.188
C2	C1	H9	113.312	C2	C4	C5	107.623
C2	C4	H12	124.957	C2	C6	C7	102.719
C2	C6	H14	110.531	C2	C6	H16	112.108
C3	C1	H8	113.188	C3	C1	H9	113.312
C3	C5	C4	107.623	C3	C5	H13	124.957
C3	C7	C6	102.719	C3	C7	H15	110.531
C3	C7	H17	112.108	C4	C2	C6	106.406
C4	C2	H10	116.001	C4	C5	H13	127.128
C5	C3	C7	106.406	C5	C3	H11	116.001
C5	C4	H12	127.128	C6	C2	H10	114.505
C6	C7	H15	111.111	C6	C7	H17	112.780
C7	C3	H11	114.505	C7	C6	H14	111.111
C7	C6	H16	112.780	H8	C1	H9	109.639
H14	C6	H16	107.608	H15	C7	H17	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.825
2	C	-0.311
3	C	-0.311
4	C	-0.747
5	C	-0.747
6	C	-1.065
7	C	-1.065
8	H	0.806
9	H	0.702
10	H	0.558
11	H	0.558
12	H	0.869
13	H	0.869
14	H	0.448
15	H	0.448
16	H	0.407
17	H	0.407

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

	x	y	z	Total
	0.181	-0.272	0.000	0.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.054	-0.314	0.000
y	-0.314	-45.768	0.000
z	0.000	0.000	-42.353

Traceless
	x	y	z
x	1.007	-0.314	0.000
y	-0.314	-3.065	0.000
z	0.000	0.000	2.057

Polar
3z²-r²	4.115
x²-y²	2.715
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	10.305	-0.456	0.000
y	-0.456	10.433	0.000
z	0.000	0.000	11.299

<r²> (average value of r²) Å²

<r²>	163.915
(<r²>)^1/2	12.803

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)