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	hartrees
Energy at 0K	-231.985661
Energy at 298.15K	-231.992871
Nuclear repulsion energy	194.255982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3124	0.00
2	A_g	3179	3041	0.00
3	A_g	3173	3036	0.00
4	A_g	3161	3025	0.00
5	A_g	1708	1634	0.00
6	A_g	1663	1591	0.00
7	A_g	1483	1418	0.00
8	A_g	1374	1314	0.00
9	A_g	1348	1290	0.00
10	A_g	1242	1188	0.00
11	A_g	970	928	0.00
12	A_g	456	436	0.00
13	A_g	357	342	0.00
14	A_u	1071	1024	84.69
15	A_u	989	946	42.43
16	A_u	955	914	83.84
17	A_u	719	688	16.15
18	A_u	253	242	2.51
19	A_u	98	94	0.57
20	B_g	1042	997	0.00
21	B_g	965	923	0.00
22	B_g	922	882	0.00
23	B_g	619	592	0.00
24	B_g	221	211	0.00
25	B_u	3265	3124	23.34
26	B_u	3181	3044	31.83
27	B_u	3175	3038	16.16
28	B_u	3165	3028	0.14
29	B_u	1707	1633	14.39
30	B_u	1511	1446	5.42
31	B_u	1365	1306	4.00
32	B_u	1328	1270	0.72
33	B_u	1175	1124	10.18
34	B_u	1001	958	4.01
35	B_u	560	536	4.15
36	B_u	149	142	1.51

Atom	x (Å)	y (Å)
C1	-0.001	0.673
C2	0.001	-0.673
C3	1.201	1.484
C4	-1.201	-1.484
C5	1.201	2.822
C6	-1.201	-2.822
H7	0.951	-1.205
H8	-0.951	1.205
H9	2.145	0.945
H10	-2.145	-0.945
H11	2.120	3.394
H12	-2.120	-3.394
H13	-0.274	-3.387
H14	0.274	3.387

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3467	1.4494	2.4686	2.4619	3.6957	2.1052	1.0882	2.1633	2.6868	3.4496	4.5862	4.0691	2.7271
C2	1.3467		2.4686	1.4494	3.6957	2.4619	1.0882	2.1052	2.6868	2.1633	4.5862	3.4496	2.7271	4.0691
C3	1.4494	2.4686		3.8178	1.3381	4.9305	2.7003	2.1692	1.0875	4.1349	2.1195	5.9010	5.0889	2.1163
C4	2.4686	1.4494	3.8178		4.9305	1.3381	2.1692	2.7003	4.1349	1.0875	5.9010	2.1195	2.1163	5.0889
C5	2.4619	3.6957	1.3381	4.9305		6.1339	4.0346	2.6915	2.1011	5.0388	1.0829	7.0474	6.3815	1.0853
C6	3.6957	2.4619	4.9305	1.3381	6.1339		2.6915	4.0346	5.0388	2.1011	7.0474	1.0829	1.0853	6.3815
H7	2.1052	1.0882	2.7003	2.1692	4.0346	2.6915		3.0690	2.4597	3.1066	4.7448	3.7713	2.5020	4.6409
H8	1.0882	2.1052	2.1692	2.7003	2.6915	4.0346	3.0690		3.1066	2.4597	3.7713	4.7448	4.6409	2.5020
H9	2.1633	2.6868	1.0875	4.1349	2.1011	5.0388	2.4597	3.1066		4.6887	2.4484	6.0847	4.9616	3.0761
H10	2.6868	2.1633	4.1349	1.0875	5.0388	2.1011	3.1066	2.4597	4.6887		6.0847	2.4484	3.0761	4.9616
H11	3.4496	4.5862	2.1195	5.9010	1.0829	7.0474	4.7448	3.7713	2.4484	6.0847		8.0033	7.1905	1.8468
H12	4.5862	3.4496	5.9010	2.1195	7.0474	1.0829	3.7713	4.7448	6.0847	2.4484	8.0033		1.8468	7.1905
H13	4.0691	2.7271	5.0889	2.1163	6.3815	1.0853	2.5020	4.6409	4.9616	3.0761	7.1905	1.8468		6.7953
H14	2.7271	4.0691	2.1163	5.0889	1.0853	6.3815	4.6409	2.5020	3.0761	4.9616	1.8468	7.1905	6.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.942	C1	C2	H7	119.294
C1	C3	C5	124.015	C1	C3	H9	116.294
C2	C1	C3	123.942	C2	C1	H8	119.294
C2	C4	C6	124.015	C2	C4	H10	116.294
C3	C1	H8	116.764	C3	C5	H11	121.853
C3	C5	H14	121.335	C4	C2	H7	116.764
C4	C6	H12	121.853	C4	C6	H13	121.335
C5	C3	H9	119.692	C6	C4	H10	119.692
H11	C5	H14	116.811	H12	C6	H13	116.811

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: B1B95/3-21G

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	-0.206
2	C	-0.206
3	C	-0.217
4	C	-0.217
5	C	-0.404
6	C	-0.404
7	H	0.206
8	H	0.206
9	H	0.210
10	H	0.210
11	H	0.208
12	H	0.208
13	H	0.203
14	H	0.203

	x	y	z
x	9.155	4.241	0.000
y	4.241	20.314	0.000
z	0.000	0.000	2.449

<r²>	255.197
(<r²>)^1/2	15.975

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)