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	hartrees
Energy at 0K	-231.659898
Energy at 298.15K	-231.666234
HF Energy	-230.618643
Nuclear repulsion energy	213.264544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3255	3130
2	A₁	3241	3116
3	A₁	3201	3077
4	A₁	1576	1516
5	A₁	1403	1349
6	A₁	1185	1139
7	A₁	1102	1059
8	A₁	985	947
9	A₁	908	873
10	A₁	762	733
11	A₁	663	637
12	A₂	1118	1075
13	A₂	901	866
14	A₂	846	813
15	A₂	788	758
16	A₂	534	514
17	B₁	3223	3099
18	B₁	1119	1076
19	B₁	985	947
20	B₁	756	727
21	B₁	614	590
22	B₁	509	490
23	B₂	3229	3105
24	B₂	3201	3078
25	B₂	1337	1286
26	B₂	1268	1219
27	B₂	1221	1174
28	B₂	989	951
29	B₂	859	826
30	B₂	819	787

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	0.000	-1.010
C2	-0.733	0.000	-1.010
C3	0.000	1.078	-0.205
C4	0.000	-1.078	-0.205
C5	0.000	0.676	1.255
C6	0.000	-0.676	1.255
H7	1.485	0.000	-1.790
H8	-1.485	0.000	-1.790
H9	0.000	2.110	-0.547
H10	0.000	-2.110	-0.547
H11	0.000	1.358	2.098
H12	0.000	-1.358	2.098

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4650	1.5312	1.5312	2.4740	2.4740	1.0841	2.3507	2.2812	2.2812	3.4695	3.4695
C2	1.4650		1.5312	1.5312	2.4740	2.4740	2.3507	1.0841	2.2812	2.2812	3.4695	3.4695
C3	1.5312	1.5312		2.1555	1.5146	2.2819	2.4243	2.4243	1.0877	3.2063	2.3204	3.3525
C4	1.5312	1.5312	2.1555		2.2819	1.5146	2.4243	2.4243	3.2063	1.0877	3.3525	2.3204
C5	2.4740	2.4740	1.5146	2.2819		1.3516	3.4544	3.4544	2.3033	3.3181	1.0847	2.2018
C6	2.4740	2.4740	2.2819	1.5146	1.3516		3.4544	3.4544	3.3181	2.3033	2.2018	1.0847
H7	1.0841	2.3507	2.4243	2.4243	3.4544	3.4544		2.9696	2.8641	2.8641	4.3780	4.3780
H8	2.3507	1.0841	2.4243	2.4243	3.4544	3.4544	2.9696		2.8641	2.8641	4.3780	4.3780
H9	2.2812	2.2812	1.0877	3.2063	2.3033	3.3181	2.8641	2.8641		4.2207	2.7501	4.3620
H10	2.2812	2.2812	3.2063	1.0877	3.3181	2.3033	2.8641	2.8641	4.2207		4.3620	2.7501
H11	3.4695	3.4695	2.3204	3.3525	1.0847	2.2018	4.3780	4.3780	2.7501	4.3620		2.7162
H12	3.4695	3.4695	3.3525	2.3204	2.2018	1.0847	4.3780	4.3780	4.3620	2.7501	2.7162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.420	C1	C2	C4	61.420
C1	C2	H8	133.943	C1	C3	C2	57.160
C1	C3	C5	108.634	C1	C3	H9	120.212
C1	C4	C2	57.160	C1	C4	C6	108.634
C1	C4	H10	120.212	C2	C1	C3	61.420
C2	C1	C4	61.420	C2	C1	H7	133.943
C2	C3	C5	108.634	C2	C3	H9	120.212
C2	C4	C6	108.634	C2	C4	H10	120.212
C3	C1	C4	89.471	C3	C1	H7	135.242
C3	C2	C4	89.471	C3	C2	H8	135.242
C3	C5	C6	105.389	C3	C5	H11	125.631
C4	C1	H7	135.242	C4	C2	H8	135.242
C4	C6	C5	105.389	C4	C6	H12	125.631
C5	C3	H9	123.702	C5	C6	H12	128.980
C6	C4	H10	123.702	C6	C5	H11	128.980

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP4=FULL/6-311G**

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 C6H6 (Benzvalene)

using model chemistry: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)