CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.452066
Energy at 298.15K	-272.464266
HF Energy	-272.452066
Nuclear repulsion energy	308.365435

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3116	15.67
2	A'	3140	3021	36.06
3	A'	3137	3019	44.53
4	A'	3133	3014	8.88
5	A'	3081	2965	55.04
6	A'	3066	2950	40.87
7	A'	1654	1592	4.00
8	A'	1498	1441	1.15
9	A'	1472	1416	5.81
10	A'	1319	1269	0.49
11	A'	1307	1258	1.85
12	A'	1183	1139	0.29
13	A'	1138	1095	5.42
14	A'	1104	1063	1.68
15	A'	1034	995	1.23
16	A'	984	947	0.60
17	A'	967	931	0.39
18	A'	927	892	0.81
19	A'	899	865	6.51
20	A'	819	788	0.60
21	A'	784	754	6.10
22	A'	726	698	45.35
23	A'	476	458	1.46
24	A'	379	364	3.08
25	A"	3212	3091	8.55
26	A"	3130	3012	72.07
27	A"	3121	3003	3.68
28	A"	3069	2953	28.16
29	A"	1472	1417	1.30
30	A"	1363	1311	9.54
31	A"	1296	1247	3.73
32	A"	1274	1226	0.45
33	A"	1259	1212	0.96
34	A"	1229	1183	0.44
35	A"	1191	1146	0.13
36	A"	1124	1081	0.40
37	A"	1040	1001	0.67
38	A"	961	925	0.00
39	A"	953	917	0.07
40	A"	928	893	5.05
41	A"	852	819	4.66
42	A"	807	777	1.67
43	A"	674	649	0.63
44	A"	485	467	0.16
45	A"	253	244	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33579.3 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 32310.0 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.13170	0.11506	0.10103

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.792	0.000
C2	0.223	0.250	1.124
C3	0.223	0.250	-1.124
C4	-1.123	0.780	0.671
C5	-1.123	0.780	-0.671
C6	0.223	-1.269	0.776
C7	0.223	-1.269	-0.776
H8	1.192	1.887	0.000
H9	2.132	0.352	0.000
H10	0.514	0.479	2.155
H11	0.514	0.479	-2.155
H12	-1.965	0.991	1.329
H13	-1.965	0.991	-1.329
H14	1.127	-1.751	1.174
H15	1.127	-1.751	-1.174
H16	-0.645	-1.785	1.203
H17	-0.645	-1.785	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5389	1.5389	2.3447	2.3447	2.3796	2.3796	1.0973	1.1000	2.2613	2.2613	3.3686	3.3686	2.8010	2.8010	3.3498	3.3498
C2	1.5389		2.2473	1.5154	2.3049	1.5584	2.4322	2.2098	2.2174	1.0957	3.2993	2.3192	3.3691	2.1960	3.1781	2.2144	3.2109
C3	1.5389	2.2473		2.3049	1.5154	2.4322	1.5584	2.2098	2.2174	3.2993	1.0957	3.3691	2.3192	3.1781	2.1960	3.2109	2.2144
C4	2.3447	1.5154	2.3049		1.3421	2.4536	2.8465	2.6527	3.3505	2.2294	3.2794	1.0894	2.1802	3.4230	3.8560	2.6630	3.2126
C5	2.3447	2.3049	1.5154	1.3421		2.8465	2.4536	2.6527	3.3505	3.2794	2.2294	2.1802	1.0894	3.8560	3.4230	3.2126	2.6630
C6	2.3796	1.5584	2.4322	2.4536	2.8465		1.5517	3.3918	2.6217	2.2455	3.4249	3.1938	3.7847	1.0988	2.2026	1.0968	2.2217
C7	2.3796	2.4322	1.5584	2.8465	2.4536	1.5517		3.3918	2.6217	3.4249	2.2455	3.7847	3.1938	2.2026	1.0988	2.2217	1.0968
H8	1.0973	2.2098	2.2098	2.6527	2.6527	3.3918	3.3918		1.8000	2.6621	2.6621	3.5412	3.5412	3.8235	3.8235	4.2794	4.2794
H9	1.1000	2.2174	2.2174	3.3505	3.3505	2.6217	2.6217	1.8000		2.6978	2.6978	4.3543	4.3543	2.6097	2.6097	3.7051	3.7051
H10	2.2613	1.0957	3.2993	2.2294	3.2794	2.2455	3.4249	2.6621	2.6978		4.3097	2.6627	4.3060	2.5119	4.0535	2.7162	4.2126
H11	2.2613	3.2993	1.0957	3.2794	2.2294	3.4249	2.2455	2.6621	2.6978	4.3097		4.3060	2.6627	4.0535	2.5119	4.2126	2.7162
H12	3.3686	2.3192	3.3691	1.0894	2.1802	3.1938	3.7847	3.5412	4.3543	2.6627	4.3060		2.6573	4.1351	4.8311	3.0765	3.9822
H13	3.3686	3.3691	2.3192	2.1802	1.0894	3.7847	3.1938	3.5412	4.3543	4.3060	2.6627	2.6573		4.8311	4.1351	3.9822	3.0765
H14	2.8010	2.1960	3.1781	3.4230	3.8560	1.0988	2.2026	3.8235	2.6097	2.5119	4.0535	4.1351	4.8311		2.3484	1.7725	2.9651
H15	2.8010	3.1781	2.1960	3.8560	3.4230	2.2026	1.0988	3.8235	2.6097	4.0535	2.5119	4.8311	4.1351	2.3484		2.9651	1.7725
H16	3.3498	2.2144	3.2109	2.6630	3.2126	1.0968	2.2217	4.2794	3.7051	2.7162	4.2126	3.0765	3.9822	1.7725	2.9651		2.4058
H17	3.3498	3.2109	2.2144	3.2126	2.6630	2.2217	1.0968	4.2794	3.7051	4.2126	2.7162	3.9822	3.0765	2.9651	1.7725	2.4058

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.290	C1	C2	C6	100.397
C1	C2	H10	117.271	C1	C3	C5	100.290
C1	C3	C7	100.397	C1	C3	H11	117.271
C2	C1	C3	93.801	C2	C1	H8	112.843
C2	C1	H9	113.295	C2	C4	C5	107.377
C2	C4	H12	125.042	C2	C6	C7	102.895
C2	C6	H14	110.270	C2	C6	H16	111.841
C3	C1	H8	112.843	C3	C1	H9	113.295
C3	C5	C4	107.377	C3	C5	H13	125.042
C3	C7	C6	102.895	C3	C7	H15	110.270
C3	C7	H17	111.841	C4	C2	C6	105.913
C4	C2	H10	116.339	C4	C5	H13	127.132
C5	C3	C7	105.913	C5	C3	H11	116.339
C5	C4	H12	127.132	C6	C2	H10	114.446
C6	C7	H15	111.256	C6	C7	H17	112.917
C7	C3	H11	114.446	C7	C6	H14	111.256
C7	C6	H16	112.917	H8	C1	H9	110.013
H14	C6	H16	107.668	H15	C7	H17	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.059
2	C	0.528
3	C	0.528
4	C	0.489
5	C	0.489
6	C	0.647
7	C	0.647
8	H	-0.461
9	H	-0.362
10	H	-0.549
11	H	-0.549
12	H	-0.519
13	H	-0.519
14	H	-0.352
15	H	-0.352
16	H	-0.363
17	H	-0.363

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

	x	y	z	Total
	0.215	-0.322	0.000	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.784	-0.260	0.000
y	-0.260	-45.591	0.000
z	0.000	0.000	-42.327

Traceless
	x	y	z
x	1.175	-0.260	0.000
y	-0.260	-3.036	0.000
z	0.000	0.000	1.860

Polar
3z²-r²	3.720
x²-y²	2.807
xy	-0.260
xz	0.000
yz	0.000

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

	x	y	z
x	11.157	-0.561	0.000
y	-0.561	11.264	0.000
z	0.000	0.000	11.952

<r²> (average value of r²) Å²

<r²>	164.701
(<r²>)^1/2	12.834

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/aug-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: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)