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	hartrees
Energy at 0K	-232.862595
Energy at 298.15K	-232.869673
HF Energy	-231.898192
Nuclear repulsion energy	194.318708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3285	3125	0.00
2	A_g	3191	3036	0.00
3	A_g	3181	3027	0.00
4	A_g	3173	3019	0.00
5	A_g	1693	1611	0.00
6	A_g	1625	1546	0.00
7	A_g	1441	1371	0.00
8	A_g	1325	1261	0.00
9	A_g	1315	1251	0.00
10	A_g	1225	1165	0.00
11	A_g	947	901	0.00
12	A_g	444	422	0.00
13	A_g	344	328	0.00
14	A_u	1053	1002	74.86
15	A_u	964	917	2.26
16	A_u	914	870	74.16
17	A_u	706	671	11.74
18	A_u	256	244	1.80
19	A_u	96	91	0.53
20	B_g	1022	972	0.00
21	B_g	914	870	0.00
22	B_g	871	829	0.00
23	B_g	617	587	0.00
24	B_g	213	202	0.00
25	B_u	3285	3125	13.13
26	B_u	3191	3037	18.73
27	B_u	3182	3028	19.55
28	B_u	3175	3021	1.97
29	B_u	1679	1597	15.62
30	B_u	1476	1404	4.34
31	B_u	1324	1259	3.68
32	B_u	1276	1214	1.27
33	B_u	1163	1107	4.25
34	B_u	982	934	1.75
35	B_u	537	511	4.18
36	B_u	144	137	1.78

Atom	x (Å)	y (Å)
C1	-0.000	0.675
C2	0.000	-0.675
C3	1.203	1.477
C4	-1.203	-1.477
C5	1.203	2.819
C6	-1.203	-2.819
H7	0.950	-1.201
H8	-0.950	1.201
H9	2.148	0.945
H10	-2.148	-0.945
H11	2.124	3.382
H12	-2.124	-3.382
H13	-0.276	-3.377
H14	0.276	3.377

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3495	1.4461	2.4650	2.4584	3.6946	2.1032	1.0860	2.1654	2.6902	3.4414	4.5793	4.0613	2.7165
C2	1.3495		2.4650	1.4461	3.6946	2.4584	1.0860	2.1032	2.6902	2.1654	4.5793	3.4414	2.7165	4.0613
C3	1.4461	2.4650		3.8096	1.3417	4.9233	2.6903	2.1704	1.0846	4.1347	2.1164	5.8890	5.0745	2.1140
C4	2.4650	1.4461	3.8096		4.9233	1.3417	2.1704	2.6903	4.1347	1.0846	5.8890	2.1164	2.1140	5.0745
C5	2.4584	3.6946	1.3417	4.9233		6.1291	4.0280	2.6926	2.0985	5.0393	1.0798	7.0370	6.3699	1.0818
C6	3.6946	2.4584	4.9233	1.3417	6.1291		2.6926	4.0280	5.0393	2.0985	7.0370	1.0798	1.0818	6.3699
H7	2.1032	1.0860	2.6903	2.1704	4.0280	2.6926		3.0633	2.4583	3.1088	4.7318	3.7689	2.4975	4.6279
H8	1.0860	2.1032	2.1704	2.6903	2.6926	4.0280	3.0633		3.1088	2.4583	3.7689	4.7318	4.6279	2.4975
H9	2.1654	2.6902	1.0846	4.1347	2.0985	5.0393	2.4583	3.1088		4.6937	2.4376	6.0808	4.9558	3.0690
H10	2.6902	2.1654	4.1347	1.0846	5.0393	2.0985	3.1088	2.4583	4.6937		6.0808	2.4376	3.0690	4.9558
H11	3.4414	4.5793	2.1164	5.8890	1.0798	7.0370	4.7318	3.7689	2.4376	6.0808		7.9878	7.1731	1.8473
H12	4.5793	3.4414	5.8890	2.1164	7.0370	1.0798	3.7689	4.7318	6.0808	2.4376	7.9878		1.8473	7.1731
H13	4.0613	2.7165	5.0745	2.1140	6.3699	1.0818	2.4975	4.6279	4.9558	3.0690	7.1731	1.8473		6.7768
H14	2.7165	4.0613	2.1140	5.0745	1.0818	6.3699	4.6279	2.4975	3.0690	4.9558	1.8473	7.1731	6.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.669	C1	C2	H7	119.034
C1	C3	C5	123.691	C1	C3	H9	116.943
C2	C1	C3	123.669	C2	C1	H8	119.034
C2	C4	C6	123.691	C2	C4	H10	116.943
C3	C1	H8	117.297	C3	C5	H11	121.484
C3	C5	H14	121.085	C4	C2	H7	117.297
C4	C6	H12	121.484	C4	C6	H13	121.085
C5	C3	H9	119.366	C6	C4	H10	119.366
H11	C5	H14	117.431	H12	C6	H13	117.431

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

using model chemistry: MP2/Def2TZVPP

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 C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: MP2/Def2TZVPP

States and conformations

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