CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ

Energy calculated at G3B3

	hartrees
Energy at 0K	-386.686467
Energy at 298.15K	-386.678139
HF Energy	-386.987628
Nuclear repulsion energy	503.396691

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3185	3059	3.00	521.09	0.02	0.04
2	A₁	3176	3049	72.69	24.41	0.39	0.56
3	A₁	3150	3025	2.85	96.61	0.70	0.82
4	A₁	3079	2957	27.60	63.25	0.40	0.57
5	A₁	1711	1643	1.82	34.44	0.00	0.00
6	A₁	1453	1395	0.45	3.57	0.24	0.39
7	A₁	1412	1355	13.99	29.61	0.05	0.10
8	A₁	1279	1228	0.19	8.25	0.03	0.06
9	A₁	1213	1165	0.21	19.49	0.73	0.84
10	A₁	937	900	4.49	2.32	0.16	0.27
11	A₁	851	817	6.27	3.57	0.00	0.01
12	A₁	781	750	0.04	24.85	0.01	0.02
13	A₁	455	437	0.16	2.52	0.52	0.69
14	A₂	1127	1082	0.00	0.00	0.75	0.86
15	A₂	971	932	0.00	0.00	0.75	0.86
16	A₂	759	728	0.00	0.00	0.75	0.86
17	A₂	570	547	0.00	0.00	0.75	0.86
18	A₂	280	269	0.00	0.00	0.75	0.86
19	E	3177	3051	67.49	89.55	0.75	0.86
19	E	3177	3051	67.49	89.55	0.75	0.86
20	E	3164	3039	1.66	134.30	0.75	0.86
20	E	3164	3039	1.66	134.30	0.75	0.86
21	E	3147	3022	3.76	26.63	0.75	0.86
21	E	3147	3022	3.76	26.62	0.75	0.86
22	E	1719	1650	3.19	7.91	0.75	0.86
22	E	1719	1650	3.19	7.91	0.75	0.86
23	E	1450	1392	0.15	13.60	0.75	0.86
23	E	1450	1392	0.15	13.60	0.75	0.86
24	E	1392	1337	0.10	0.93	0.75	0.86
24	E	1392	1337	0.10	0.93	0.75	0.86
25	E	1357	1303	0.04	9.92	0.75	0.86
25	E	1357	1303	0.04	9.92	0.75	0.86
26	E	1247	1198	0.00	1.23	0.75	0.86
26	E	1247	1198	0.00	1.23	0.75	0.86
27	E	1103	1059	4.73	4.56	0.75	0.86
27	E	1103	1059	4.73	4.56	0.75	0.86
28	E	1034	993	2.19	3.66	0.75	0.86
28	E	1034	993	2.19	3.66	0.75	0.86
29	E	979	940	0.34	0.72	0.75	0.86
29	E	979	940	0.34	0.72	0.75	0.86
30	E	954	916	0.36	1.13	0.75	0.86
30	E	954	916	0.36	1.13	0.75	0.86
31	E	845	812	11.01	3.13	0.75	0.86
31	E	845	812	11.01	3.13	0.75	0.86
32	E	763	733	35.77	13.16	0.75	0.86
32	E	763	733	35.77	13.16	0.75	0.86
33	E	669	643	7.34	0.75	0.75	0.86
33	E	669	643	7.34	0.75	0.75	0.86
34	E	594	570	1.27	2.39	0.75	0.86
34	E	594	570	1.27	2.39	0.75	0.86
35	E	365	350	0.82	9.19	0.75	0.86
35	E	365	350	0.82	9.19	0.75	0.86
36	E	235	226	2.66	4.11	0.75	0.86
36	E	235	226	2.66	4.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 37386.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35902.6 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 B3LYP/6-31G*

A	B	C
0.06329	0.05477	0.05477

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.554
H2	0.000	0.000	2.648
C3	0.000	1.446	1.079
C4	1.252	-0.723	1.079
C5	-1.252	-0.723	1.079
C6	0.000	1.804	-0.214
C7	1.562	-0.902	-0.214
C8	-1.562	-0.902	-0.214
C9	0.000	0.887	-1.371
C10	0.768	-0.444	-1.371
C11	-0.768	-0.444	-1.371
H12	0.000	2.223	1.840
H13	1.925	-1.112	1.840
H14	-1.925	-1.112	1.840
H15	0.000	2.865	-0.460
H16	2.481	-1.433	-0.460
H17	-2.481	-1.433	-0.460
H18	0.000	1.390	-2.334
H19	1.204	-0.695	-2.334
H20	-1.204	-0.695	-2.334

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	C9	C10	C11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.0941	1.5216	1.5216	1.5216	2.5258	2.5258	2.5258	3.0563	3.0563	3.0563	2.2417	2.2417	2.2417	3.5018	3.5018	3.5018	4.1291	4.1291	4.1291
H2	1.0941		2.1333	2.1333	2.1333	3.3830	3.3830	3.3830	4.1155	4.1155	4.1155	2.3654	2.3654	2.3654	4.2267	4.2267	4.2267	5.1724	5.1724	5.1724
C3	1.5216	2.1333		2.5040	2.5040	1.3417	3.1024	3.1024	2.5127	3.1877	3.1877	1.0883	3.2904	3.2904	2.0934	4.0998	4.0998	3.4136	4.2052	4.2052
C4	1.5216	2.1333	2.5040		2.5040	3.1024	1.3417	3.1024	3.1877	2.5127	3.1877	3.2904	1.0883	3.2904	4.0998	2.0934	4.0998	4.2052	3.4136	4.2052
C5	1.5216	2.1333	2.5040	2.5040		3.1024	3.1024	1.3417	3.1877	3.1877	2.5127	3.2904	3.2904	1.0883	4.0998	4.0998	2.0934	4.2052	4.2052	3.4136
C6	2.5258	3.3830	1.3417	3.1024	3.1024		3.1248	3.1248	1.4763	2.6422	2.6422	2.0966	4.0533	4.0533	1.0891	4.0857	4.0857	2.1602	3.4918	3.4918
C7	2.5258	3.3830	3.1024	1.3417	3.1024	3.1248		3.1248	2.6422	1.4763	2.6422	4.0533	2.0966	4.0533	4.0857	1.0891	4.0857	3.4918	2.1602	3.4918
C8	2.5258	3.3830	3.1024	3.1024	1.3417	3.1248	3.1248		2.6422	2.6422	1.4763	4.0533	4.0533	2.0966	4.0857	4.0857	1.0891	3.4918	3.4918	2.1602
C9	3.0563	4.1155	2.5127	3.1877	3.1877	1.4763	2.6422	2.6422		1.5367	1.5367	3.4781	4.2444	4.2444	2.1777	3.5169	3.5169	1.0868	2.2095	2.2095
C10	3.0563	4.1155	3.1877	2.5127	3.1877	2.6422	1.4763	2.6422	1.5367		1.5367	4.2444	3.4781	4.2444	3.5169	2.1777	3.5169	2.2095	1.0868	2.2095
C11	3.0563	4.1155	3.1877	3.1877	2.5127	2.6422	2.6422	1.4763	1.5367	1.5367		4.2444	4.2444	3.4781	3.5169	3.5169	2.1777	2.2095	2.2095	1.0868
H12	2.2417	2.3654	1.0883	3.2904	3.2904	2.0966	4.0533	4.0533	3.4781	4.2444	4.2444		3.8509	3.8509	2.3878	4.9811	4.9811	4.2568	5.2340	5.2340
H13	2.2417	2.3654	3.2904	1.0883	3.2904	4.0533	2.0966	4.0533	4.2444	3.4781	4.2444	3.8509		3.8509	4.9811	2.3878	4.9811	5.2340	4.2568	5.2340
H14	2.2417	2.3654	3.2904	3.2904	1.0883	4.0533	4.0533	2.0966	4.2444	4.2444	3.4781	3.8509	3.8509		4.9811	4.9811	2.3878	5.2340	5.2340	4.2568
H15	3.5018	4.2267	2.0934	4.0998	4.0998	1.0891	4.0857	4.0857	2.1777	3.5169	3.5169	2.3878	4.9811	4.9811		4.9625	4.9625	2.3851	4.2000	4.2000
H16	3.5018	4.2267	4.0998	2.0934	4.0998	4.0857	1.0891	4.0857	3.5169	2.1777	3.5169	4.9811	2.3878	4.9811	4.9625		4.9625	4.2000	2.3851	4.2000
H17	3.5018	4.2267	4.0998	4.0998	2.0934	4.0857	4.0857	1.0891	3.5169	3.5169	2.1777	4.9811	4.9811	2.3878	4.9625	4.9625		4.2000	4.2000	2.3851
H18	4.1291	5.1724	3.4136	4.2052	4.2052	2.1602	3.4918	3.4918	1.0868	2.2095	2.2095	4.2568	5.2340	5.2340	2.3851	4.2000	4.2000		2.4084	2.4084
H19	4.1291	5.1724	4.2052	3.4136	4.2052	3.4918	2.1602	3.4918	2.2095	1.0868	2.2095	5.2340	4.2568	5.2340	4.2000	2.3851	4.2000	2.4084		2.4084
H20	4.1291	5.1724	4.2052	4.2052	3.4136	3.4918	3.4918	2.1602	2.2095	2.2095	1.0868	5.2340	5.2340	4.2568	4.2000	4.2000	2.3851	2.4084	2.4084

picture of bullvalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.679	C1	C3	H12	117.415
C1	C4	C7	123.679	C1	C4	H13	117.415
C1	C5	C8	123.679	C1	C5	H14	117.415
H2	C1	C3	108.182	H2	C1	C4	108.182
H2	C1	C5	108.182	C3	C1	C4	110.729
C3	C1	C5	110.729	C3	C6	C9	126.109
C3	C6	H15	118.536	C4	C1	C5	110.729
C4	C7	C10	126.109	C4	C7	H16	118.536
C5	C8	C11	126.109	C5	C8	H17	118.536
C6	C3	H12	118.906	C6	C9	C10	122.538
C6	C9	C11	122.538	C6	C9	H18	114.044
C7	C4	H13	118.906	C7	C10	C9	122.538
C7	C10	C11	122.538	C7	C10	H19	114.044
C8	C5	H14	118.906	C8	C11	C9	122.538
C8	C11	C10	122.538	C8	C11	H20	114.044
C9	C6	H15	115.355	C9	C10	H19	113.623
C9	C11	H20	113.623	C10	C7	H16	115.355
C10	C9	H18	113.623	C10	C11	H20	113.623
C11	C8	H17	115.355	C11	C9	H18	113.623
C11	C10	H19	113.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.124
3	C	-0.135
4	C	-0.135
5	C	-0.135
6	C	-0.057
7	C	-0.057
8	C	-0.057
9	C	-0.170
10	C	-0.170
11	C	-0.170
12	H	0.127
13	H	0.127
14	H	0.127
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.143
19	H	0.143
20	H	0.143

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

	x	y	z	Total
	0.000	0.000	-0.447	0.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	295.220
(<r²>)^1/2	17.182

All results from a given calculation for C₁₀H₁₀ (bullvalene)

using model chemistry: G3B3

States and conformations

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All results from a given calculation for C10H10 (bullvalene)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₁₀H₁₀ (bullvalene)