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	hartrees
Energy at 0K	-230.481714
Energy at 298.15K	-230.488129
HF Energy	-230.299458
Nuclear repulsion energy	211.993182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3306	1.57
2	A₁	3294	3294	11.71
3	A₁	3258	3258	1.67
4	A₁	1604	1604	2.03
5	A₁	1357	1357	0.37
6	A₁	1170	1170	0.34
7	A₁	1139	1139	4.96
8	A₁	1006	1006	0.47
9	A₁	900	900	1.73
10	A₁	818	818	10.44
11	A₁	715	715	0.12
12	A₂	1158	1158	0.00
13	A₂	959	959	0.00
14	A₂	932	932	0.00
15	A₂	745	745	0.00
16	A₂	538	538	0.00
17	B₁	3282	3282	6.06
18	B₁	1139	1139	29.32
19	B₁	1044	1044	0.65
20	B₁	761	761	93.30
21	B₁	627	627	1.99
22	B₁	522	522	13.78
23	B₂	3269	3269	8.08
24	B₂	3256	3256	7.20
25	B₂	1362	1362	8.47
26	B₂	1288	1288	0.00
27	B₂	1200	1200	2.69
28	B₂	983	983	0.00
29	B₂	880	880	0.08
30	B₂	819	819	12.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	0.000	-1.026
C2	-0.740	0.000	-1.026
C3	0.000	1.092	-0.200
C4	0.000	-1.092	-0.200
C5	0.000	0.672	1.258
C6	0.000	-0.672	1.258
H7	1.524	0.000	-1.760
H8	-1.524	0.000	-1.760
H9	0.000	2.122	-0.524
H10	0.000	-2.122	-0.524
H11	0.000	1.349	2.096
H12	0.000	-1.349	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4807	1.5565	1.5565	2.4929	2.4929	1.0741	2.3808	2.3030	2.3030	3.4810	3.4810
C2	1.4807		1.5565	1.5565	2.4929	2.4929	2.3808	1.0741	2.3030	2.3030	3.4810	3.4810
C3	1.5565	1.5565		2.1843	1.5174	2.2883	2.4393	2.4393	1.0796	3.2305	2.3110	3.3516
C4	1.5565	1.5565	2.1843		2.2883	1.5174	2.4393	2.4393	3.2305	1.0796	3.3516	2.3110
C5	2.4929	2.4929	1.5174	2.2883		1.3432	3.4471	3.4471	2.2973	3.3134	1.0781	2.1877
C6	2.4929	2.4929	2.2883	1.5174	1.3432		3.4471	3.4471	3.3134	2.2973	2.1877	1.0781
H7	1.0741	2.3808	2.4393	2.4393	3.4471	3.4471		3.0487	2.8907	2.8907	4.3609	4.3609
H8	2.3808	1.0741	2.4393	2.4393	3.4471	3.4471	3.0487		2.8907	2.8907	4.3609	4.3609
H9	2.3030	2.3030	1.0796	3.2305	2.2973	3.3134	2.8907	2.8907		4.2442	2.7319	4.3489
H10	2.3030	2.3030	3.2305	1.0796	3.3134	2.2973	2.8907	2.8907	4.2442		4.3489	2.7319
H11	3.4810	3.4810	2.3110	3.3516	1.0781	2.1877	4.3609	4.3609	2.7319	4.3489		2.6977
H12	3.4810	3.4810	3.3516	2.3110	2.1877	1.0781	4.3609	4.3609	4.3489	2.7319	2.6977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.598	C1	C2	C4	61.598
C1	C2	H8	136.876	C1	C3	C2	56.803
C1	C3	C5	108.379	C1	C3	H9	120.691
C1	C4	C2	56.803	C1	C4	C6	108.379
C1	C4	H10	120.691	C2	C1	C3	61.598
C2	C1	C4	61.598	C2	C1	H7	136.876
C2	C3	C5	108.379	C2	C3	H9	120.691
C2	C4	C6	108.379	C2	C4	H10	120.691
C3	C1	C4	89.117	C3	C1	H7	135.221
C3	C2	C4	89.117	C3	C2	H8	135.221
C3	C5	C6	106.090	C3	C5	H11	124.992
C4	C1	H7	135.221	C4	C2	H8	135.221
C4	C6	C5	106.090	C4	C6	H12	124.992
C5	C3	H9	123.527	C5	C6	H12	128.919
C6	C4	H10	123.527	C6	C5	H11	128.919

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)