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	hartrees
Energy at 0K	-231.956661
Energy at 298.15K	-231.960788
HF Energy	-231.956661
Nuclear repulsion energy	176.313891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3046	0.00
2	A_g	3170	3023	0.00
3	A_g	2085	1988	0.00
4	A_g	1542	1471	0.00
5	A_g	1442	1376	0.00
6	A_g	1216	1159	0.00
7	A_g	1060	1011	0.00
8	A_g	944	900	0.00
9	A_g	549	524	0.00
10	A_g	241	230	0.00
11	A_u	3248	3098	12.20
12	A_u	1054	1006	0.74
13	A_u	959	914	45.17
14	A_u	505	482	3.01
15	A_u	365	348	12.74
16	A_u	87	83	0.45
17	B_g	3248	3098	0.00
18	B_g	1057	1008	0.00
19	B_g	938	894	0.00
20	B_g	699	667	0.00
21	B_g	330	315	0.00
22	B_u	3204	3055	11.83
23	B_u	3170	3024	17.90
24	B_u	2106	2009	104.83
25	B_u	1504	1435	0.91
26	B_u	1318	1257	7.04
27	B_u	1139	1086	3.51
28	B_u	944	901	140.79
29	B_u	556	531	26.26
30	B_u	126	120	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.656	0.000
C2	0.324	-0.656	0.000
C3	0.324	1.801	0.000
C4	-0.324	-1.801	0.000
C5	0.970	2.935	0.000
C6	-0.970	-2.935	0.000
H7	-1.411	0.663	0.000
H8	1.411	-0.663	0.000
H9	1.253	3.434	0.922
H10	1.253	3.434	-0.922
H11	-1.253	-3.434	0.922
H12	-1.253	-3.434	-0.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4633	1.3159	2.4563	2.6216	3.6488	1.0863	2.1795	3.3252	3.3252	4.2941	4.2941
C2	1.4633		2.4563	1.3159	3.6488	2.6216	2.1795	1.0863	4.2941	4.2941	3.3252	3.3252
C3	1.3159	2.4563		3.6591	1.3057	4.9098	2.0748	2.6924	2.0929	2.0929	5.5443	5.5443
C4	2.4563	1.3159	3.6591		4.9098	1.3057	2.6924	2.0748	5.5443	5.5443	2.0929	2.0929
C5	2.6216	3.6488	1.3057	4.9098		6.1833	3.2913	3.6254	1.0856	1.0856	6.8091	6.8091
C6	3.6488	2.6216	4.9098	1.3057	6.1833		3.6254	3.2913	6.8091	6.8091	1.0856	1.0856
H7	1.0863	2.1795	2.0748	2.6924	3.2913	3.6254		3.1175	3.9526	3.9526	4.2026	4.2026
H8	2.1795	1.0863	2.6924	2.0748	3.6254	3.2913	3.1175		4.2026	4.2026	3.9526	3.9526
H9	3.3252	4.2941	2.0929	5.5443	1.0856	6.8091	3.9526	4.2026		1.8438	7.3110	7.5399
H10	3.3252	4.2941	2.0929	5.5443	1.0856	6.8091	3.9526	4.2026	1.8438		7.5399	7.3110
H11	4.2941	3.3252	5.5443	2.0929	6.8091	1.0856	4.2026	3.9526	7.3110	7.5399		1.8438
H12	4.2941	3.3252	5.5443	2.0929	6.8091	1.0856	4.2026	3.9526	7.5399	7.3110	1.8438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.132	C1	C2	H8	116.704
C1	C3	C5	179.908	C2	C1	C3	124.132
C2	C1	H7	116.704	C2	C4	C6	179.908
C3	C1	H7	119.164	C3	C5	H9	121.870
C3	C5	H10	121.870	C4	C2	H8	119.164
C4	C6	H11	121.870	C4	C6	H12	121.870
H9	C5	H10	116.259	H11	C6	H12	116.259

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.223
2	C	-0.223
3	C	0.131
4	C	0.131
5	C	-0.452
6	C	-0.452
7	H	0.188
8	H	0.188
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178

	x	y	z
x	7.428	6.289	0.000
y	6.289	19.274	0.000
z	0.000	0.000	4.603

<r²>	243.931
(<r²>)^1/2	15.618

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)