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	hartrees
Energy at 0K	-232.154291
Energy at 298.15K
HF Energy	-231.806269
Nuclear repulsion energy	204.153067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3218	3086	0.00
2	A_1g	1016	975	0.00
3	A_2g	1383	1327	0.00
4	A_2u	699	670	110.90
5	B_1u	3176	3046	0.00
6	B_1u	1031	989	0.00
7	B_2g	1009	968	0.00
8	B_2g	701	673	0.00
9	B_2u	1363	1307	0.00
10	B_2u	1172	1124	0.00
11	E_1g	875	839	0.00
11	E_1g	875	839	0.00
12	E_1u	3206	3075	31.39
12	E_1u	3206	3075	31.38
13	E_1u	1514	1452	6.33
13	E_1u	1514	1452	6.33
14	E_1u	1063	1020	4.94
14	E_1u	1063	1020	4.94
15	E_2g	3187	3057	0.00
15	E_2g	3187	3057	0.00
16	E_2g	1637	1570	0.00
16	E_2g	1637	1570	0.00
17	E_2g	1198	1149	0.00
17	E_2g	1198	1149	0.00
18	E_2g	618	593	0.00
18	E_2g	618	593	0.00
19	E_2u	992	951	0.00
19	E_2u	992	951	0.00
20	E_2u	408	391	0.00
20	E_2u	408	391	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.470
H8	2.139	1.235
H9	2.139	-1.235
H10	0.000	-2.470
H11	-2.139	-1.235
H12	-2.139	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3904	2.4083	2.7809	2.4083	1.3904	1.0800	2.1451	3.3869	3.8608	3.3869	2.1451
C2	1.3904		1.3904	2.4083	2.7809	2.4083	2.1451	1.0800	2.1451	3.3869	3.8608	3.3869
C3	2.4083	1.3904		1.3904	2.4083	2.7809	3.3869	2.1451	1.0800	2.1451	3.3869	3.8608
C4	2.7809	2.4083	1.3904		1.3904	2.4083	3.8608	3.3869	2.1451	1.0800	2.1451	3.3869
C5	2.4083	2.7809	2.4083	1.3904		1.3904	3.3869	3.8608	3.3869	2.1451	1.0800	2.1451
C6	1.3904	2.4083	2.7809	2.4083	1.3904		2.1451	3.3869	3.8608	3.3869	2.1451	1.0800
H7	1.0800	2.1451	3.3869	3.8608	3.3869	2.1451		2.4704	4.2789	4.9408	4.2789	2.4704
H8	2.1451	1.0800	2.1451	3.3869	3.8608	3.3869	2.4704		2.4704	4.2789	4.9408	4.2789
H9	3.3869	2.1451	1.0800	2.1451	3.3869	3.8608	4.2789	2.4704		2.4704	4.2789	4.9408
H10	3.8608	3.3869	2.1451	1.0800	2.1451	3.3869	4.9408	4.2789	2.4704		2.4704	4.2789
H11	3.3869	3.8608	3.3869	2.1451	1.0800	2.1451	4.2789	4.9408	4.2789	2.4704		2.4704
H12	2.1451	3.3869	3.8608	3.3869	2.1451	1.0800	2.4704	4.2789	4.9408	4.2789	2.4704

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: B2PLYP=FULLultrafine/aug-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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Number	Element	Mulliken
1	C	-0.413
2	C	-0.413
3	C	-0.413
4	C	-0.413
5	C	-0.413
6	C	-0.413
7	H	0.413
8	H	0.413
9	H	0.413
10	H	0.413
11	H	0.413
12	H	0.413

<r²>	128.059
(<r²>)^1/2	11.316

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)