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	hartrees
Energy at 0K	-232.047441
Energy at 298.15K	-232.053881
HF Energy	-232.047441
Nuclear repulsion energy	212.597436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3155	7.07
2	A₁	3265	3141	20.39
3	A₁	3231	3108	1.48
4	A₁	1628	1566	2.95
5	A₁	1396	1343	0.13
6	A₁	1202	1156	2.62
7	A₁	1138	1094	3.05
8	A₁	1007	969	0.40
9	A₁	908	873	0.00
10	A₁	787	757	9.12
11	A₁	733	705	1.70
12	A₂	1145	1102	0.00
13	A₂	947	911	0.00
14	A₂	921	886	0.00
15	A₂	749	721	0.00
16	A₂	548	527	0.00
17	B₁	3243	3119	13.22
18	B₁	1128	1085	26.93
19	B₁	1037	997	0.29
20	B₁	769	739	90.64
21	B₁	644	619	1.29
22	B₁	522	502	11.94
23	B₂	3251	3127	11.95
24	B₂	3231	3109	19.85
25	B₂	1360	1308	6.31
26	B₂	1296	1247	0.31
27	B₂	1206	1161	2.68
28	B₂	997	959	0.03
29	B₂	875	841	0.90
30	B₂	835	803	14.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	0.000	-1.024
C2	-0.732	0.000	-1.024
C3	0.000	1.086	-0.199
C4	0.000	-1.086	-0.199
C5	0.000	0.673	1.256
C6	0.000	-0.673	1.256
H7	1.506	0.000	-1.777
H8	-1.506	0.000	-1.777
H9	0.000	2.119	-0.524
H10	0.000	-2.119	-0.524
H11	0.000	1.354	2.097
H12	0.000	-1.354	2.097

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4648	1.5477	1.5477	2.4876	2.4876	1.0800	2.3618	2.2965	2.2965	3.4793	3.4793
C2	1.4648		1.5477	1.5477	2.4876	2.4876	2.3618	1.0800	2.2965	2.2965	3.4793	3.4793
C3	1.5477	1.5477		2.1712	1.5126	2.2826	2.4369	2.4369	1.0830	3.2206	2.3111	3.3495
C4	1.5477	1.5477	2.1712		2.2826	1.5126	2.4369	2.4369	3.2206	1.0830	3.3495	2.3111
C5	2.4876	2.4876	1.5126	2.2826		1.3460	3.4533	3.4533	2.2936	3.3111	1.0814	2.1939
C6	2.4876	2.4876	2.2826	1.5126	1.3460		3.4533	3.4533	3.3111	2.2936	2.1939	1.0814
H7	1.0800	2.3618	2.4369	2.4369	3.4533	3.4533		3.0117	2.8855	2.8855	4.3714	4.3714
H8	2.3618	1.0800	2.4369	2.4369	3.4533	3.4533	3.0117		2.8855	2.8855	4.3714	4.3714
H9	2.2965	2.2965	1.0830	3.2206	2.2936	3.3111	2.8855	2.8855		4.2370	2.7303	4.3503
H10	2.2965	2.2965	3.2206	1.0830	3.3111	2.2936	2.8855	2.8855	4.2370		4.3503	2.7303
H11	3.4793	3.4793	2.3111	3.3495	1.0814	2.1939	4.3714	4.3714	2.7303	4.3503		2.7072
H12	3.4793	3.4793	3.3495	2.3111	2.1939	1.0814	4.3714	4.3714	4.3503	2.7303	2.7072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.757	C1	C2	C4	61.757
C1	C2	H8	135.740	C1	C3	C2	56.485
C1	C3	C5	108.750	C1	C3	H9	120.584
C1	C4	C2	56.485	C1	C4	C6	108.750
C1	C4	H10	120.584	C2	C1	C3	61.757
C2	C1	C4	61.757	C2	C1	H7	135.740
C2	C3	C5	108.750	C2	C3	H9	120.584
C2	C4	C6	108.750	C2	C4	H10	120.584
C3	C1	C4	89.082	C3	C1	H7	135.307
C3	C2	C4	89.082	C3	C2	H8	135.307
C3	C5	C6	105.831	C3	C5	H11	125.164
C4	C1	H7	135.307	C4	C2	H8	135.307
C4	C6	C5	105.831	C4	C6	H12	125.164
C5	C3	H9	123.322	C5	C6	H12	129.005
C6	C4	H10	123.322	C6	C5	H11	129.005

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/6-31G

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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Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.276
4	C	-0.276
5	C	-0.043
6	C	-0.043
7	H	0.132
8	H	0.132
9	H	0.129
10	H	0.129
11	H	0.128
12	H	0.128

<r²>	112.138
(<r²>)^1/2	10.590

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)