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	hartrees
Energy at 0K	-231.967729
Energy at 298.15K	-231.974413
HF Energy	-231.967729
Nuclear repulsion energy	189.885682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3032	0.00
2	A_g	3142	2976	0.00
3	A_g	3093	2930	0.00
4	A_g	2282	2161	0.00
5	A_g	1567	1485	0.00
6	A_g	1468	1391	0.00
7	A_g	1412	1337	0.00
8	A_g	1136	1076	0.00
9	A_g	1105	1047	0.00
10	A_g	785	744	0.00
11	A_g	553	524	0.00
12	A_g	210	199	0.00
13	A_u	3143	2977	22.08
14	A_u	1564	1481	20.99
15	A_u	1109	1050	0.31
16	A_u	892	845	60.41
17	A_u	322	305	0.07
18	A_u	243	230	0.18
19	A_u	122	116	4.06
20	B_g	3143	2977	0.00
21	B_g	1564	1481	0.00
22	B_g	1107	1048	0.00
23	B_g	750	710	0.00
24	B_g	557	528	0.00
25	B_g	229	217	0.00
26	B_u	3201	3032	14.30
27	B_u	3143	2977	5.21
28	B_u	3093	2930	37.13
29	B_u	1751	1658	2.06
30	B_u	1559	1477	20.76
31	B_u	1466	1389	10.46
32	B_u	1330	1260	13.71
33	B_u	1142	1082	16.60
34	B_u	952	902	27.10
35	B_u	552	523	7.54
36	B_u	112	106	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.635	0.000
C2	-0.005	-0.635	0.000
C3	-0.005	1.949	0.000
C4	0.005	-1.949	0.000
C5	-1.272	2.780	0.000
C6	1.272	-2.780	0.000
H7	0.938	2.492	0.000
H8	-0.938	-2.492	0.000
H9	-2.154	2.137	0.000
H10	2.154	-2.137	0.000
H11	-1.304	3.426	0.885
H12	-1.304	3.426	-0.885
H13	1.304	-3.426	0.885
H14	1.304	-3.426	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2697	1.3146	2.5843	2.4970	3.6426	2.0782	3.2661	2.6302	3.5069	3.2078	3.2078	4.3546	4.3546
C2	1.2697		2.5843	1.3146	3.6426	2.4970	3.2661	2.0782	3.5069	2.6302	4.3546	4.3546	3.2078	3.2078
C3	1.3146	2.5843		3.8989	1.5148	4.8993	1.0883	4.5384	2.1565	4.6217	2.1565	2.1565	5.6033	5.6033
C4	2.5843	1.3146	3.8989		4.8993	1.5148	4.5384	1.0883	4.6217	2.1565	5.6033	5.6033	2.1565	2.1565
C5	2.4970	3.6426	1.5148	4.8993		6.1151	2.2286	5.2831	1.0916	5.9930	1.0963	1.0963	6.7781	6.7781
C6	3.6426	2.4970	4.8993	1.5148	6.1151		5.2831	2.2286	5.9930	1.0916	6.7781	6.7781	1.0963	1.0963
H7	2.0782	3.2661	1.0883	4.5384	2.2286	5.2831		5.3255	3.1119	4.7861	2.5847	2.5847	5.9955	5.9955
H8	3.2661	2.0782	4.5384	1.0883	5.2831	2.2286	5.3255		4.7861	3.1119	5.9955	5.9955	2.5847	2.5847
H9	2.6302	3.5069	2.1565	4.6217	1.0916	5.9930	3.1119	4.7861		6.0680	1.7801	1.7801	6.6097	6.6097
H10	3.5069	2.6302	4.6217	2.1565	5.9930	1.0916	4.7861	3.1119	6.0680		6.6097	6.6097	1.7801	1.7801
H11	3.2078	4.3546	2.1565	5.6033	1.0963	6.7781	2.5847	5.9955	1.7801	6.6097		1.7703	7.3321	7.5428
H12	3.2078	4.3546	2.1565	5.6033	1.0963	6.7781	2.5847	5.9955	1.7801	6.6097	1.7703		7.5428	7.3321
H13	4.3546	3.2078	5.6033	2.1565	6.7781	1.0963	5.9955	2.5847	6.6097	1.7801	7.3321	7.5428		1.7703
H14	4.3546	3.2078	5.6033	2.1565	6.7781	1.0963	5.9955	2.5847	6.6097	1.7801	7.5428	7.3321	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.046	C1	C3	C5	123.741
C1	C3	H7	119.440	C2	C1	C3	179.046
C2	C4	C6	123.741	C2	C4	H8	119.440
C3	C5	H9	110.609	C3	C5	H11	110.330
C3	C5	H12	110.330	C4	C6	H10	110.609
C4	C6	H13	110.330	C4	C6	H14	110.330
C5	C3	H7	116.818	C6	C4	H8	116.818
H9	C5	H11	108.905	H9	C5	H12	108.905
H10	C6	H13	108.905	H10	C6	H14	108.905
H11	C5	H12	107.691	H13	C6	H14	107.691

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: M06-2X/3-21G*

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	-0.016
2	C	-0.016
3	C	-0.260
4	C	-0.260
5	C	-0.602
6	C	-0.602
7	H	0.229
8	H	0.229
9	H	0.218
10	H	0.218
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.216

	x	y	z
x	6.505	-1.911	0.000
y	-1.911	19.617	0.000
z	0.000	0.000	4.444

<r²>	273.724
(<r²>)^1/2	16.545

All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)