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	hartrees
Energy at 0K	-231.471110
Energy at 298.15K	-231.477532
HF Energy	-230.594027
Nuclear repulsion energy	212.639119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3298	3.03
2	A₁	3293	3293	9.63
3	A₁	3248	3248	2.03
4	A₁	1631	1631	7.93
5	A₁	1426	1426	0.68
6	A₁	1197	1197	3.16
7	A₁	1120	1120	1.60
8	A₁	995	995	0.08
9	A₁	928	928	0.39
10	A₁	772	772	2.98
11	A₁	691	691	5.39
12	A₂	1131	1131	0.00
13	A₂	914	914	0.00
14	A₂	884	884	0.00
15	A₂	801	801	0.00
16	A₂	535	535	0.00
17	B₁	3274	3274	7.34
18	B₁	1136	1136	23.15
19	B₁	998	998	0.00
20	B₁	765	765	94.60
21	B₁	636	636	3.54
22	B₁	507	507	13.26
23	B₂	3271	3271	7.32
24	B₂	3247	3247	19.46
25	B₂	1352	1352	4.52
26	B₂	1285	1285	3.80
27	B₂	1232	1232	0.67
28	B₂	995	995	0.39
29	B₂	864	864	5.37
30	B₂	823	823	7.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	0.000	-1.013
C2	-0.734	0.000	-1.013
C3	0.000	1.082	-0.206
C4	0.000	-1.082	-0.206
C5	0.000	0.676	1.258
C6	0.000	-0.676	1.258
H7	1.492	0.000	-1.792
H8	-1.492	0.000	-1.792
H9	0.000	2.118	-0.547
H10	0.000	-2.118	-0.547
H11	0.000	1.358	2.107
H12	0.000	-1.358	2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4676	1.5367	1.5367	2.4813	2.4813	1.0867	2.3580	2.2895	2.2895	3.4810	3.4810
C2	1.4676		1.5367	1.5367	2.4813	2.4813	2.3580	1.0867	2.2895	2.2895	3.4810	3.4810
C3	1.5367	1.5367		2.1646	1.5200	2.2883	2.4315	2.4315	1.0903	3.2184	2.3294	3.3621
C4	1.5367	1.5367	2.1646		2.2883	1.5200	2.4315	2.4315	3.2184	1.0903	3.3621	2.3294
C5	2.4813	2.4813	1.5200	2.2883		1.3518	3.4624	3.4624	2.3107	3.3265	1.0884	2.2033
C6	2.4813	2.4813	2.2883	1.5200	1.3518		3.4624	3.4624	3.3265	2.3107	2.2033	1.0884
H7	1.0867	2.3580	2.4315	2.4315	3.4624	3.4624		2.9838	2.8744	2.8744	4.3898	4.3898
H8	2.3580	1.0867	2.4315	2.4315	3.4624	3.4624	2.9838		2.8744	2.8744	4.3898	4.3898
H9	2.2895	2.2895	1.0903	3.2184	2.3107	3.3265	2.8744	2.8744		4.2360	2.7607	4.3729
H10	2.2895	2.2895	3.2184	1.0903	3.3265	2.3107	2.8744	2.8744	4.2360		4.3729	2.7607
H11	3.4810	3.4810	2.3294	3.3621	1.0884	2.2033	4.3898	4.3898	2.7607	4.3729		2.7151
H12	3.4810	3.4810	3.3621	2.3294	2.2033	1.0884	4.3898	4.3898	4.3729	2.7607	2.7151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.477	C1	C2	C4	61.477
C1	C2	H8	134.235	C1	C3	C2	57.046
C1	C3	C5	108.531	C1	C3	H9	120.322
C1	C4	C2	57.046	C1	C4	C6	108.531
C1	C4	H10	120.322	C2	C1	C3	61.477
C2	C1	C4	61.477	C2	C1	H7	134.235
C2	C3	C5	108.531	C2	C3	H9	120.322
C2	C4	C6	108.531	C2	C4	H10	120.322
C3	C1	C4	89.549	C3	C1	H7	135.192
C3	C2	C4	89.549	C3	C2	H8	135.192
C3	C5	C6	105.509	C3	C5	H11	125.710
C4	C1	H7	135.192	C4	C2	H8	135.192
C4	C6	C5	105.509	C4	C6	H12	125.710
C5	C3	H9	123.722	C5	C6	H12	128.781
C6	C4	H10	123.722	C6	C5	H11	128.781

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/aug-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 C6H6 (Benzvalene)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)