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	hartrees
Energy at 0K	-231.435627
Energy at 298.15K	-231.442093
HF Energy	-230.587238
Nuclear repulsion energy	212.853544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3112	5.26
2	A₁	3298	3101	5.96
3	A₁	3257	3063	1.89
4	A₁	1654	1555	3.11
5	A₁	1442	1356	0.35
6	A₁	1205	1133	1.85
7	A₁	1123	1056	1.62
8	A₁	997	938	0.13
9	A₁	939	883	0.03
10	A₁	776	730	1.94
11	A₁	691	649	6.58
12	A₂	1136	1068	0.00
13	A₂	930	874	0.00
14	A₂	898	844	0.00
15	A₂	819	770	0.00
16	A₂	545	512	0.00
17	B₁	3280	3084	5.43
18	B₁	1152	1083	19.30
19	B₁	1009	948	0.19
20	B₁	777	731	89.79
21	B₁	653	614	0.53
22	B₁	518	487	9.98
23	B₂	3283	3087	5.19
24	B₂	3256	3062	18.82
25	B₂	1365	1284	4.28
26	B₂	1301	1223	4.05
27	B₂	1240	1166	0.35
28	B₂	998	938	0.24
29	B₂	868	816	5.35
30	B₂	832	782	7.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	0.000	-1.012
C2	-0.733	0.000	-1.012
C3	0.000	1.080	-0.207
C4	0.000	-1.080	-0.207
C5	0.000	0.675	1.258
C6	0.000	-0.675	1.258
H7	1.489	0.000	-1.795
H8	-1.489	0.000	-1.795
H9	0.000	2.117	-0.547
H10	0.000	-2.117	-0.547
H11	0.000	1.358	2.106
H12	0.000	-1.358	2.106

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4665	1.5334	1.5334	2.4788	2.4788	1.0888	2.3566	2.2882	2.2882	3.4793	3.4793
C2	1.4665		1.5334	1.5334	2.4788	2.4788	2.3566	1.0888	2.2882	2.2882	3.4793	3.4793
C3	1.5334	1.5334		2.1591	1.5195	2.2852	2.4305	2.4305	1.0919	3.2146	2.3297	3.3604
C4	1.5334	1.5334	2.1591		2.2852	1.5195	2.4305	2.4305	3.2146	1.0919	3.3604	2.3297
C5	2.4788	2.4788	1.5195	2.2852		1.3493	3.4634	3.4634	2.3103	3.3243	1.0895	2.2028
C6	2.4788	2.4788	2.2852	1.5195	1.3493		3.4634	3.4634	3.3243	2.3103	2.2028	1.0895
H7	1.0888	2.3566	2.4305	2.4305	3.4634	3.4634		2.9786	2.8738	2.8738	4.3916	4.3916
H8	2.3566	1.0888	2.4305	2.4305	3.4634	3.4634	2.9786		2.8738	2.8738	4.3916	4.3916
H9	2.2882	2.2882	1.0919	3.2146	2.3103	3.3243	2.8738	2.8738		4.2341	2.7596	4.3723
H10	2.2882	2.2882	3.2146	1.0919	3.3243	2.3103	2.8738	2.8738	4.2341		4.3723	2.7596
H11	3.4793	3.4793	2.3297	3.3604	1.0895	2.2028	4.3916	4.3916	2.7596	4.3723		2.7164
H12	3.4793	3.4793	3.3604	2.3297	2.2028	1.0895	4.3916	4.3916	4.3723	2.7596	2.7164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.433	C1	C2	C4	61.433
C1	C2	H8	133.977	C1	C3	C2	57.135
C1	C3	C5	108.573	C1	C3	H9	120.355
C1	C4	C2	57.135	C1	C4	C6	108.573
C1	C4	H10	120.355	C2	C1	C3	61.433
C2	C1	C4	61.433	C2	C1	H7	133.977
C2	C3	C5	108.573	C2	C3	H9	120.355
C2	C4	C6	108.573	C2	C4	H10	120.355
C3	C1	C4	89.499	C3	C1	H7	135.227
C3	C2	C4	89.499	C3	C2	H8	135.227
C3	C5	C6	105.453	C3	C5	H11	125.691
C4	C1	H7	135.227	C4	C2	H8	135.227
C4	C6	C5	105.453	C4	C6	H12	125.691
C5	C3	H9	123.608	C5	C6	H12	128.856
C6	C4	H10	123.608	C6	C5	H11	128.856

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)