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	hartrees
Energy at 0K	-231.450096
Energy at 298.15K	-231.456646
HF Energy	-230.581531
Nuclear repulsion energy	214.716645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3355	3355	6.49
2	A₁	3347	3347	8.72
3	A₁	3299	3299	2.24
4	A₁	1683	1683	2.77
5	A₁	1475	1475	0.37
6	A₁	1241	1241	1.11
7	A₁	1156	1156	1.04
8	A₁	1023	1023	0.13
9	A₁	957	957	0.04
10	A₁	803	803	2.37
11	A₁	726	726	5.02
12	A₂	1179	1179	0.00
13	A₂	951	951	0.00
14	A₂	896	896	0.00
15	A₂	836	836	0.00
16	A₂	553	553	0.00
17	B₁	3329	3329	8.43
18	B₁	1184	1184	20.26
19	B₁	1044	1044	0.18
20	B₁	796	796	83.15
21	B₁	658	658	1.54
22	B₁	529	529	11.01
23	B₂	3329	3329	6.03
24	B₂	3298	3298	22.72
25	B₂	1401	1401	4.47
26	B₂	1335	1335	2.58
27	B₂	1283	1283	0.38
28	B₂	1030	1030	0.12
29	B₂	891	891	5.07
30	B₂	850	850	5.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.006
C2	-0.724	0.000	-1.006
C3	0.000	1.071	-0.206
C4	0.000	-1.071	-0.206
C5	0.000	0.669	1.250
C6	0.000	-0.669	1.250
H7	1.475	0.000	-1.775
H8	-1.475	0.000	-1.775
H9	0.000	2.096	-0.542
H10	0.000	-2.096	-0.542
H11	0.000	1.346	2.086
H12	0.000	-1.346	2.086

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4489	1.5201	1.5201	2.4617	2.4617	1.0745	2.3299	2.2651	2.2651	3.4491	3.4491
C2	1.4489		1.5201	1.5201	2.4617	2.4617	2.3299	1.0745	2.2651	2.2651	3.4491	3.4491
C3	1.5201	1.5201		2.1412	1.5102	2.2685	2.4046	2.4046	1.0787	3.1839	2.3088	3.3306
C4	1.5201	1.5201	2.1412		2.2685	1.5102	2.4046	2.4046	3.1839	1.0787	3.3306	2.3088
C5	2.4617	2.4617	1.5102	2.2685		1.3382	3.4309	3.4309	2.2905	3.2947	1.0758	2.1814
C6	2.4617	2.4617	2.2685	1.5102	1.3382		3.4309	3.4309	3.2947	2.2905	2.1814	1.0758
H7	1.0745	2.3299	2.4046	2.4046	3.4309	3.4309		2.9497	2.8434	2.8434	4.3467	4.3467
H8	2.3299	1.0745	2.4046	2.4046	3.4309	3.4309	2.9497		2.8434	2.8434	4.3467	4.3467
H9	2.2651	2.2651	1.0787	3.1839	2.2905	3.2947	2.8434	2.8434		4.1910	2.7336	4.3302
H10	2.2651	2.2651	3.1839	1.0787	3.2947	2.2905	2.8434	2.8434	4.1910		4.3302	2.7336
H11	3.4491	3.4491	2.3088	3.3306	1.0758	2.1814	4.3467	4.3467	2.7336	4.3302		2.6911
H12	3.4491	3.4491	3.3306	2.3088	2.1814	1.0758	4.3467	4.3467	4.3302	2.7336	2.6911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.536	C1	C2	C4	61.536
C1	C2	H8	134.299	C1	C3	C2	56.927
C1	C3	C5	108.660	C1	C3	H9	120.341
C1	C4	C2	56.927	C1	C4	C6	108.660
C1	C4	H10	120.341	C2	C1	C3	61.536
C2	C1	C4	61.536	C2	C1	H7	134.299
C2	C3	C5	108.660	C2	C3	H9	120.341
C2	C4	C6	108.660	C2	C4	H10	120.341
C3	C1	C4	89.547	C3	C1	H7	135.187
C3	C2	C4	89.547	C3	C2	H8	135.187
C3	C5	C6	105.418	C3	C5	H11	125.622
C4	C1	H7	135.187	C4	C2	H8	135.187
C4	C6	C5	105.418	C4	C6	H12	125.622
C5	C3	H9	123.585	C5	C6	H12	128.960
C6	C4	H10	123.585	C6	C5	H11	128.960

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: MP3=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)