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	hartrees
Energy at 0K	-231.822638
Energy at 298.15K	-231.829008
HF Energy	-230.780291
Nuclear repulsion energy	204.553218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3256	3091	0.00	392.39	0.12	0.21
2	A_1g	1024	972	0.00	61.80	0.08	0.14
3	A_2g	1378	1309	0.00	0.00	0.00	0.00
4	A_2u	708	672	108.04	0.00	0.00	0.00
5	B_1u	3201	3039	0.00	0.00	0.75	0.86
6	B_1u	1024	972	0.00	0.00	0.00	0.00
7	B_2g	1001	951	0.00	0.00	0.75	0.86
8	B_2g	721	685	0.00	0.00	0.75	0.86
9	B_2u	1472	1398	0.00	0.00	0.75	0.86
10	B_2u	1191	1131	0.00	0.00	0.75	0.86
11	E_1g	878	834	0.00	0.15	0.75	0.86
11	E_1g	878	834	0.00	0.15	0.75	0.86
12	E_1u	3241	3077	24.09	0.00	0.00	0.00
12	E_1u	3241	3077	24.09	0.00	0.00	0.00
13	E_1u	1518	1442	8.15	0.00	0.00	0.00
13	E_1u	1518	1442	8.15	0.00	0.00	0.00
14	E_1u	1071	1017	4.65	0.00	0.00	0.00
14	E_1u	1071	1017	4.65	0.00	0.00	0.00
15	E_2g	3219	3056	0.00	121.62	0.75	0.86
15	E_2g	3219	3056	0.00	121.62	0.75	0.86
16	E_2g	1652	1568	0.00	8.18	0.75	0.86
16	E_2g	1652	1568	0.00	8.18	0.75	0.86
17	E_2g	1213	1151	0.00	6.16	0.75	0.86
17	E_2g	1213	1151	0.00	6.16	0.75	0.86
18	E_2g	611	580	0.00	3.52	0.75	0.86
18	E_2g	611	580	0.00	3.52	0.75	0.86
19	E_2u	985	935	0.00	0.00	0.00	0.00
19	E_2u	985	935	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.388
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.388
C5	-1.202	-0.694
C6	-1.202	0.694
H7	0.000	2.465
H8	2.134	1.232
H9	2.134	-1.232
H10	0.000	-2.465
H11	-2.134	-1.232
H12	-2.134	1.232

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3880	2.4041	2.7760	2.4041	1.3880	1.0766	2.1401	3.3796	3.8526	3.3796	2.1401
C2	1.3880		1.3880	2.4041	2.7760	2.4041	2.1401	1.0766	2.1401	3.3796	3.8526	3.3796
C3	2.4041	1.3880		1.3880	2.4041	2.7760	3.3796	2.1401	1.0766	2.1401	3.3796	3.8526
C4	2.7760	2.4041	1.3880		1.3880	2.4041	3.8526	3.3796	2.1401	1.0766	2.1401	3.3796
C5	2.4041	2.7760	2.4041	1.3880		1.3880	3.3796	3.8526	3.3796	2.1401	1.0766	2.1401
C6	1.3880	2.4041	2.7760	2.4041	1.3880		2.1401	3.3796	3.8526	3.3796	2.1401	1.0766
H7	1.0766	2.1401	3.3796	3.8526	3.3796	2.1401		2.4646	4.2688	4.9292	4.2688	2.4646
H8	2.1401	1.0766	2.1401	3.3796	3.8526	3.3796	2.4646		2.4646	4.2688	4.9292	4.2688
H9	3.3796	2.1401	1.0766	2.1401	3.3796	3.8526	4.2688	2.4646		2.4646	4.2688	4.9292
H10	3.8526	3.3796	2.1401	1.0766	2.1401	3.3796	4.9292	4.2688	2.4646		2.4646	4.2688
H11	3.3796	3.8526	3.3796	2.1401	1.0766	2.1401	4.2688	4.9292	4.2688	2.4646		2.4646
H12	2.1401	3.3796	3.8526	3.3796	2.1401	1.0766	2.4646	4.2688	4.9292	4.2688	2.4646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: MP2=FULL/cc-pVTZ

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 (Benzene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)