CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-386.589301
Energy at 298.15K
HF Energy	-386.138261
Nuclear repulsion energy	502.845199

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 B2PLYP=FULLultrafine/cc-pVDZ

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	3206	3072	4.09	564.84	0.02	0.03
2	A₁	3196	3063	49.73	40.83	0.23	0.37
3	A₁	3172	3040	2.76	97.89	0.74	0.85
4	A₁	3105	2975	24.57	65.57	0.37	0.54
5	A₁	1695	1624	2.39	33.25	0.00	0.00
6	A₁	1441	1381	0.20	12.13	0.08	0.14
7	A₁	1408	1349	14.36	21.20	0.02	0.03
8	A₁	1264	1211	0.21	6.63	0.01	0.02
9	A₁	1205	1155	0.03	18.55	0.75	0.86
10	A₁	933	894	3.73	1.95	0.17	0.29
11	A₁	858	822	7.07	4.04	0.00	0.01
12	A₁	789	756	0.01	27.56	0.01	0.01
13	A₁	449	431	0.13	2.44	0.55	0.71
14	A₂	1114	1067	0.00	0.00	0.75	0.86
15	A₂	968	928	0.00	0.00	0.75	0.86
16	A₂	754	723	0.00	0.00	0.75	0.86
17	A₂	565	542	0.00	0.00	0.75	0.86
18	A₂	276	265	0.00	0.00	0.75	0.86
19	E	3199	3065	52.00	100.26	0.75	0.86
19	E	3199	3065	52.01	100.26	0.75	0.86
20	E	3185	3052	0.14	139.80	0.75	0.86
20	E	3185	3052	0.14	139.79	0.75	0.86
21	E	3169	3036	1.52	27.19	0.75	0.86
21	E	3169	3036	1.52	27.20	0.75	0.86
22	E	1706	1635	3.60	5.92	0.75	0.86
22	E	1706	1635	3.60	5.92	0.75	0.86
23	E	1435	1375	0.68	11.81	0.75	0.86
23	E	1435	1375	0.68	11.81	0.75	0.86
24	E	1371	1314	0.30	1.96	0.75	0.86
24	E	1371	1314	0.30	1.96	0.75	0.86
25	E	1346	1290	0.12	6.86	0.75	0.86
25	E	1346	1290	0.12	6.86	0.75	0.86
26	E	1230	1178	0.00	0.88	0.75	0.86
26	E	1230	1178	0.00	0.88	0.75	0.86
27	E	1106	1060	5.18	4.05	0.75	0.86
27	E	1106	1060	5.18	4.04	0.75	0.86
28	E	1032	989	1.16	2.87	0.75	0.86
28	E	1032	989	1.16	2.87	0.75	0.86
29	E	979	938	0.61	1.35	0.75	0.86
29	E	979	938	0.61	1.35	0.75	0.86
30	E	954	914	0.24	1.29	0.75	0.86
30	E	954	914	0.24	1.29	0.75	0.86
31	E	838	803	12.28	3.31	0.75	0.86
31	E	838	803	12.28	3.31	0.75	0.86
32	E	762	730	36.39	12.20	0.75	0.86
32	E	762	730	36.39	12.20	0.75	0.86
33	E	668	640	8.17	0.75	0.75	0.86
33	E	668	640	8.17	0.75	0.75	0.86
34	E	593	568	1.37	1.98	0.75	0.86
34	E	593	568	1.37	1.98	0.75	0.86
35	E	361	346	0.76	8.99	0.75	0.86
35	E	361	346	0.76	8.99	0.75	0.86
36	E	229	220	2.39	3.93	0.75	0.86
36	E	229	220	2.39	3.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 37361.6 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 35799.9 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.06336	0.05462	0.05462

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.557
H2	0.000	0.000	2.655
C3	0.000	1.443	1.083
C4	1.249	-0.721	1.083
C5	-1.249	-0.721	1.083
C6	0.000	1.803	-0.217
C7	1.561	-0.901	-0.217
C8	-1.561	-0.901	-0.217
C9	0.000	0.888	-1.374
C10	0.769	-0.444	-1.374
C11	-0.769	-0.444	-1.374
H12	0.000	2.229	1.844
H13	1.930	-1.114	1.844
H14	-1.930	-1.114	1.844
H15	0.000	2.869	-0.459
H16	2.485	-1.435	-0.459
H17	-2.485	-1.435	-0.459
H18	0.000	1.392	-2.342
H19	1.205	-0.696	-2.342
H20	-1.205	-0.696	-2.342

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		1.0981	1.5186	1.5186	1.5186	2.5290	2.5290	2.5290	3.0629	3.0629	3.0629	2.2469	2.2469	2.2469	3.5069	3.5069	3.5069	4.1403	4.1403	4.1403
H2	1.0981		2.1337	2.1337	2.1337	3.3908	3.3908	3.3908	4.1262	4.1262	4.1262	2.3718	2.3718	2.3718	4.2346	4.2346	4.2346	5.1877	5.1877	5.1877
C3	1.5186	2.1337		2.4990	2.4990	1.3489	3.1019	3.1019	2.5193	3.1922	3.1922	1.0934	3.2927	3.2927	2.1009	4.1028	4.1028	3.4259	4.2143	4.2143
C4	1.5186	2.1337	2.4990		2.4990	3.1019	1.3489	3.1019	3.1922	2.5193	3.1922	3.2927	1.0934	3.2927	4.1028	2.1009	4.1028	4.2143	3.4259	4.2143
C5	1.5186	2.1337	2.4990	2.4990		3.1019	3.1019	1.3489	3.1922	3.1922	2.5193	3.2927	3.2927	1.0934	4.1028	4.1028	2.1009	4.2143	4.2143	3.4259
C6	2.5290	3.3908	1.3489	3.1019	3.1019		3.1222	3.1222	1.4752	2.6416	2.6416	2.1039	4.0593	4.0593	1.0939	4.0882	4.0882	2.1649	3.4947	3.4947
C7	2.5290	3.3908	3.1019	1.3489	3.1019	3.1222		3.1222	2.6416	1.4752	2.6416	4.0593	2.1039	4.0593	4.0882	1.0939	4.0882	3.4947	2.1649	3.4947
C8	2.5290	3.3908	3.1019	3.1019	1.3489	3.1222	3.1222		2.6416	2.6416	1.4752	4.0593	4.0593	2.1039	4.0882	4.0882	1.0939	3.4947	3.4947	2.1649
C9	3.0629	4.1262	2.5193	3.1922	3.1922	1.4752	2.6416	2.6416		1.5380	1.5380	3.4859	4.2530	4.2530	2.1825	3.5223	3.5223	1.0913	2.2132	2.2132
C10	3.0629	4.1262	3.1922	2.5193	3.1922	2.6416	1.4752	2.6416	1.5380		1.5380	4.2530	3.4859	4.2530	3.5223	2.1825	3.5223	2.2132	1.0913	2.2132
C11	3.0629	4.1262	3.1922	3.1922	2.5193	2.6416	2.6416	1.4752	1.5380	1.5380		4.2530	4.2530	3.4859	3.5223	3.5223	2.1825	2.2132	2.2132	1.0913
H12	2.2469	2.3718	1.0934	3.2927	3.2927	2.1039	4.0593	4.0593	3.4859	4.2530	4.2530		3.8600	3.8600	2.3901	4.9896	4.9896	4.2686	5.2465	5.2465
H13	2.2469	2.3718	3.2927	1.0934	3.2927	4.0593	2.1039	4.0593	4.2530	3.4859	4.2530	3.8600		3.8600	4.9896	2.3901	4.9896	5.2465	4.2686	5.2465
H14	2.2469	2.3718	3.2927	3.2927	1.0934	4.0593	4.0593	2.1039	4.2530	4.2530	3.4859	3.8600	3.8600		4.9896	4.9896	2.3901	5.2465	5.2465	4.2686
H15	3.5069	4.2346	2.1009	4.1028	4.1028	1.0939	4.0882	4.0882	2.1825	3.5223	3.5223	2.3901	4.9896	4.9896		4.9698	4.9698	2.3937	4.2083	4.2083
H16	3.5069	4.2346	4.1028	2.1009	4.1028	4.0882	1.0939	4.0882	3.5223	2.1825	3.5223	4.9896	2.3901	4.9896	4.9698		4.9698	4.2083	2.3937	4.2083
H17	3.5069	4.2346	4.1028	4.1028	2.1009	4.0882	4.0882	1.0939	3.5223	3.5223	2.1825	4.9896	4.9896	2.3901	4.9698	4.9698		4.2083	4.2083	2.3937
H18	4.1403	5.1877	3.4259	4.2143	4.2143	2.1649	3.4947	3.4947	1.0913	2.2132	2.2132	4.2686	5.2465	5.2465	2.3937	4.2083	4.2083		2.4105	2.4105
H19	4.1403	5.1877	4.2143	3.4259	4.2143	3.4947	2.1649	3.4947	2.2132	1.0913	2.2132	5.2465	4.2686	5.2465	4.2083	2.3937	4.2083	2.4105		2.4105
H20	4.1403	5.1877	4.2143	4.2143	3.4259	3.4947	3.4947	2.1649	2.2132	2.2132	1.0913	5.2465	5.2465	4.2686	4.2083	4.2083	2.3937	2.4105	2.4105

picture of bullvalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.653	C1	C3	H12	117.763
C1	C4	C7	123.653	C1	C4	H13	117.763
C1	C5	C8	123.653	C1	C5	H14	117.763
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	126.214
C3	C6	H15	118.270	C4	C1	C5	110.729
C4	C7	C10	126.214	C4	C7	H16	118.270
C5	C8	C11	126.214	C5	C8	H17	118.270
C6	C3	H12	118.584	C6	C9	C10	122.475
C6	C9	C11	122.475	C6	C9	H18	114.192
C7	C4	H13	118.584	C7	C10	C9	122.475
C7	C10	C11	122.475	C7	C10	H19	114.192
C8	C5	H14	118.584	C8	C11	C9	122.475
C8	C11	C10	122.475	C8	C11	H20	114.192
C9	C6	H15	115.516	C9	C10	H19	113.565
C9	C11	H20	113.565	C10	C7	H16	115.516
C10	C9	H18	113.565	C10	C11	H20	113.565
C11	C8	H17	115.516	C11	C9	H18	113.565
C11	C10	H19	113.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₀ (bullvalene)

using model chemistry: B2PLYP=FULLultrafine/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 C10H10 (bullvalene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₀ (bullvalene)