CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-386.815018
Energy at 298.15K
HF Energy	-386.240389
Nuclear repulsion energy	506.358334

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-pVTZ

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	3201	3058	8.79	542.61	0.02	0.05
2	A₁	3189	3047	41.32	80.20	0.06	0.12
3	A₁	3163	3021	4.39	83.69	0.75	0.85
4	A₁	3095	2957	22.37	66.08	0.35	0.52
5	A₁	1687	1612	2.69	40.17	0.00	0.00
6	A₁	1450	1385	1.48	3.00	0.14	0.24
7	A₁	1406	1343	17.24	33.65	0.02	0.05
8	A₁	1277	1220	0.17	10.52	0.02	0.04
9	A₁	1212	1158	0.09	14.05	0.75	0.86
10	A₁	940	898	3.12	2.29	0.13	0.23
11	A₁	855	817	7.38	4.71	0.00	0.01
12	A₁	786	751	0.00	30.08	0.01	0.01
13	A₁	453	432	0.09	2.37	0.53	0.69
14	A₂	1128	1078	0.00	0.00	0.75	0.86
15	A₂	984	940	0.00	0.00	0.75	0.86
16	A₂	764	730	0.00	0.00	0.75	0.86
17	A₂	574	548	0.00	0.00	0.75	0.86
18	A₂	280	268	0.00	0.00	0.75	0.86
19	E	3191	3049	49.08	93.29	0.75	0.86
19	E	3191	3049	49.09	93.31	0.75	0.86
20	E	3179	3038	0.36	125.31	0.75	0.86
20	E	3179	3038	0.36	125.30	0.75	0.86
21	E	3160	3019	1.55	37.56	0.75	0.86
21	E	3160	3019	1.55	37.57	0.75	0.86
22	E	1696	1620	4.71	4.45	0.75	0.86
22	E	1696	1620	4.71	4.45	0.75	0.86
23	E	1445	1381	1.05	8.73	0.75	0.86
23	E	1445	1381	1.05	8.73	0.75	0.86
24	E	1390	1328	0.28	0.83	0.75	0.86
24	E	1390	1328	0.28	0.83	0.75	0.86
25	E	1354	1293	0.66	6.12	0.75	0.86
25	E	1354	1293	0.66	6.12	0.75	0.86
26	E	1243	1188	0.00	0.35	0.75	0.86
26	E	1243	1188	0.00	0.35	0.75	0.86
27	E	1108	1058	5.25	2.75	0.75	0.86
27	E	1108	1058	5.25	2.75	0.75	0.86
28	E	1034	987	2.07	2.37	0.75	0.86
28	E	1033	987	2.07	2.37	0.75	0.86
29	E	990	945	0.30	0.45	0.75	0.86
29	E	990	945	0.30	0.45	0.75	0.86
30	E	955	912	0.64	1.73	0.75	0.86
30	E	955	912	0.64	1.73	0.75	0.86
31	E	846	808	14.44	1.28	0.75	0.86
31	E	846	808	14.44	1.28	0.75	0.86
32	E	765	731	46.50	6.57	0.75	0.86
32	E	765	731	46.50	6.57	0.75	0.86
33	E	671	641	6.80	2.48	0.75	0.86
33	E	671	641	6.80	2.48	0.75	0.86
34	E	598	571	1.91	2.72	0.75	0.86
34	E	598	571	1.91	2.72	0.75	0.86
35	E	364	348	0.77	7.65	0.75	0.86
35	E	364	348	0.77	7.65	0.75	0.86
36	E	230	219	2.71	1.85	0.75	0.86
36	E	230	219	2.71	1.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 37436.8 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 35767.1 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-pVTZ

A	B	C
0.06416	0.05537	0.05537

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.548
H2	0.000	0.000	2.635
C3	0.000	1.435	1.075
C4	1.243	-0.717	1.075
C5	-1.243	-0.717	1.075
C6	0.000	1.791	-0.214
C7	1.551	-0.896	-0.214
C8	-1.551	-0.896	-0.214
C9	0.000	0.883	-1.365
C10	0.765	-0.441	-1.365
C11	-0.765	-0.441	-1.365
H12	0.000	2.210	1.828
H13	1.914	-1.105	1.828
H14	-1.914	-1.105	1.828
H15	0.000	2.846	-0.453
H16	2.465	-1.423	-0.453
H17	-2.465	-1.423	-0.453
H18	0.000	1.380	-2.322
H19	1.195	-0.690	-2.322
H20	-1.195	-0.690	-2.322

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		1.0867	1.5108	1.5108	1.5108	2.5129	2.5129	2.5129	3.0438	3.0438	3.0438	2.2281	2.2281	2.2281	3.4794	3.4794	3.4794	4.1089	4.1089	4.1089
H2	1.0867		2.1194	2.1194	2.1194	3.3653	3.3653	3.3653	4.0959	4.0959	4.0959	2.3532	2.3532	2.3532	4.1996	4.1996	4.1996	5.1454	5.1454	5.1454
C3	1.5108	2.1194		2.4851	2.4851	1.3375	3.0822	3.0822	2.5014	3.1713	3.1713	1.0809	3.2685	3.2685	2.0802	4.0716	4.0716	3.3975	4.1813	4.1813
C4	1.5108	2.1194	2.4851		2.4851	3.0822	1.3375	3.0822	3.1713	2.5014	3.1713	3.2685	1.0809	3.2685	4.0716	2.0802	4.0716	4.1813	3.3975	4.1813
C5	1.5108	2.1194	2.4851	2.4851		3.0822	3.0822	1.3375	3.1713	3.1713	2.5014	3.2685	3.2685	1.0809	4.0716	4.0716	2.0802	4.1813	4.1813	3.3975
C6	2.5129	3.3653	1.3375	3.0822	3.0822		3.1029	3.1029	1.4662	2.6258	2.6258	2.0843	4.0280	4.0280	1.0814	4.0577	4.0577	2.1477	3.4685	3.4685
C7	2.5129	3.3653	3.0822	1.3375	3.0822	3.1029		3.1029	2.6258	1.4662	2.6258	4.0280	2.0843	4.0280	4.0577	1.0814	4.0577	3.4685	2.1477	3.4685
C8	2.5129	3.3653	3.0822	3.0822	1.3375	3.1029	3.1029		2.6258	2.6258	1.4662	4.0280	4.0280	2.0843	4.0577	4.0577	1.0814	3.4685	3.4685	2.1477
C9	3.0438	4.0959	2.5014	3.1713	3.1713	1.4662	2.6258	2.6258		1.5292	1.5292	3.4575	4.2201	4.2201	2.1644	3.4961	3.4961	1.0787	2.1953	2.1953
C10	3.0438	4.0959	3.1713	2.5014	3.1713	2.6258	1.4662	2.6258	1.5292		1.5292	4.2201	3.4575	4.2201	3.4961	2.1644	3.4961	2.1953	1.0787	2.1953
C11	3.0438	4.0959	3.1713	3.1713	2.5014	2.6258	2.6258	1.4662	1.5292	1.5292		4.2201	4.2201	3.4575	3.4961	3.4961	2.1644	2.1953	2.1953	1.0787
H12	2.2281	2.3532	1.0809	3.2685	3.2685	2.0843	4.0280	4.0280	3.4575	4.2201	4.2201		3.8286	3.8286	2.3679	4.9478	4.9478	4.2320	5.2021	5.2021
H13	2.2281	2.3532	3.2685	1.0809	3.2685	4.0280	2.0843	4.0280	4.2201	3.4575	4.2201	3.8286		3.8286	4.9478	2.3679	4.9478	5.2021	4.2320	5.2021
H14	2.2281	2.3532	3.2685	3.2685	1.0809	4.0280	4.0280	2.0843	4.2201	4.2201	3.4575	3.8286	3.8286		4.9478	4.9478	2.3679	5.2021	5.2021	4.2320
H15	3.4794	4.1996	2.0802	4.0716	4.0716	1.0814	4.0577	4.0577	2.1644	3.4961	3.4961	2.3679	4.9478	4.9478		4.9295	4.9295	2.3751	4.1743	4.1743
H16	3.4794	4.1996	4.0716	2.0802	4.0716	4.0577	1.0814	4.0577	3.4961	2.1644	3.4961	4.9478	2.3679	4.9478	4.9295		4.9295	4.1743	2.3751	4.1743
H17	3.4794	4.1996	4.0716	4.0716	2.0802	4.0577	4.0577	1.0814	3.4961	3.4961	2.1644	4.9478	4.9478	2.3679	4.9295	4.9295		4.1743	4.1743	2.3751
H18	4.1089	5.1454	3.3975	4.1813	4.1813	2.1477	3.4685	3.4685	1.0787	2.1953	2.1953	4.2320	5.2021	5.2021	2.3751	4.1743	4.1743		2.3905	2.3905
H19	4.1089	5.1454	4.1813	3.3975	4.1813	3.4685	2.1477	3.4685	2.1953	1.0787	2.1953	5.2021	4.2320	5.2021	4.1743	2.3751	4.1743	2.3905		2.3905
H20	4.1089	5.1454	4.1813	4.1813	3.3975	3.4685	3.4685	2.1477	2.1953	2.1953	1.0787	5.2021	5.2021	4.2320	4.1743	4.1743	2.3751	2.3905	2.3905

picture of bullvalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.720	C1	C3	H12	117.608
C1	C4	C7	123.720	C1	C4	H13	117.608
C1	C5	C8	123.720	C1	C5	H14	117.608
H2	C1	C3	108.252	H2	C1	C4	108.252
H2	C1	C5	108.252	C3	C1	C4	110.662
C3	C1	C5	110.662	C3	C6	C9	126.238
C3	C6	H15	118.251	C4	C1	C5	110.662
C4	C7	C10	126.238	C4	C7	H16	118.252
C5	C8	C11	126.238	C5	C8	H17	118.252
C6	C3	H12	118.672	C6	C9	C10	122.458
C6	C9	C11	122.458	C6	C9	H18	114.255
C7	C4	H13	118.672	C7	C10	C9	122.458
C7	C10	C11	122.457	C7	C10	H19	114.255
C8	C5	H14	118.672	C8	C11	C9	122.458
C8	C11	C10	122.457	C8	C11	H20	114.255
C9	C6	H15	115.511	C9	C10	H19	113.530
C9	C11	H20	113.530	C10	C7	H16	115.511
C10	C9	H18	113.530	C10	C11	H20	113.530
C11	C8	H17	115.511	C11	C9	H18	113.530
C11	C10	H19	113.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₀ (bullvalene)

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₀ (bullvalene)