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	hartrees
Energy at 0K	-232.244516
Energy at 298.15K	-232.251344
HF Energy	-231.737172
Nuclear repulsion energy	190.121500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3134	0.00
2	A_g	3149	3033	0.00
3	A_g	3134	3019	0.00
4	A_g	3127	3012	0.00
5	A_g	1671	1609	0.00
6	A_g	1597	1538	0.00
7	A_g	1451	1398	0.00
8	A_g	1345	1295	0.00
9	A_g	1321	1272	0.00
10	A_g	1226	1181	0.00
11	A_g	942	907	0.00
12	A_g	437	421	0.00
13	A_g	344	332	0.00
14	A_u	1008	971	125.20
15	A_u	930	896	0.36
16	A_u	839	808	117.65
17	A_u	666	641	7.99
18	A_u	233	225	3.47
19	A_u	91	88	0.32
20	B_g	984	947	0.00
21	B_g	836	805	0.00
22	B_g	809	779	0.00
23	B_g	568	547	0.00
24	B_g	187	180	0.00
25	B_u	3254	3134	58.90
26	B_u	3150	3033	38.47
27	B_u	3138	3022	64.04
28	B_u	3130	3015	2.39
29	B_u	1648	1587	15.66
30	B_u	1496	1441	3.99
31	B_u	1335	1286	3.14
32	B_u	1301	1253	0.51
33	B_u	1146	1104	7.50
34	B_u	974	938	3.84
35	B_u	538	518	2.30
36	B_u	145	139	1.02

Atom	x (Å)	y (Å)
C1	0.000	0.690
C2	0.000	-0.690
C3	1.231	1.514
C4	-1.231	-1.514
C5	1.242	2.888
C6	-1.242	-2.888
H7	0.961	-1.225
H8	-0.961	1.225
H9	2.187	0.971
H10	-2.187	-0.971
H11	2.179	3.451
H12	-2.179	-3.451
H13	-0.313	-3.467
H14	0.313	3.467

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3794	1.4815	2.5240	2.5248	3.7871	2.1426	1.1000	2.2052	2.7462	3.5176	4.6791	4.1682	2.7946
C2	1.3794		2.5240	1.4815	3.7871	2.5248	1.1000	2.1426	2.7462	2.2052	4.6791	3.5176	2.7946	4.1682
C3	1.4815	2.5240		3.9023	1.3743	5.0488	2.7524	2.2108	1.0991	4.2260	2.1568	6.0231	5.2141	2.1585
C4	2.5240	1.4815	3.9023		5.0488	1.3743	2.2108	2.7524	4.2260	1.0991	6.0231	2.1568	2.1585	5.2141
C5	2.5248	3.7871	1.3743	5.0488		6.2874	4.1229	2.7597	2.1371	5.1625	1.0933	7.2032	6.5420	1.0952
C6	3.7871	2.5248	5.0488	1.3743	6.2874		2.7597	4.1229	5.1625	2.1371	7.2032	1.0933	1.0952	6.5420
H7	2.1426	1.1000	2.7524	2.2108	4.1229	2.7597		3.1143	2.5157	3.1581	4.8325	3.8487	2.5777	4.7368
H8	1.1000	2.1426	2.2108	2.7524	2.7597	4.1229	3.1143		3.1581	2.5157	3.8487	4.8325	4.7368	2.5777
H9	2.2052	2.7462	1.0991	4.2260	2.1371	5.1625	2.5157	3.1581		4.7861	2.4798	6.2145	5.0934	3.1214
H10	2.7462	2.2052	4.2260	1.0991	5.1625	2.1371	3.1581	2.5157	4.7861		6.2145	2.4798	3.1214	5.0934
H11	3.5176	4.6791	2.1568	6.0231	1.0933	7.2032	4.8325	3.8487	2.4798	6.2145		8.1628	7.3527	1.8670
H12	4.6791	3.5176	6.0231	2.1568	7.2032	1.0933	3.8487	4.8325	6.2145	2.4798	8.1628		1.8670	7.3527
H13	4.1682	2.7946	5.2141	2.1585	6.5420	1.0952	2.5777	4.7368	5.0934	3.1214	7.3527	1.8670		6.9617
H14	2.7946	4.1682	2.1585	5.2141	1.0952	6.5420	4.7368	2.5777	3.1214	5.0934	1.8670	7.3527	6.9617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.785	C1	C2	H7	119.148
C1	C3	C5	124.240	C1	C3	H9	116.637
C2	C1	C3	123.785	C2	C1	H8	119.148
C2	C4	C6	124.240	C2	C4	H10	116.637
C3	C1	H8	117.067	C3	C5	H11	121.446
C3	C5	H14	121.456	C4	C2	H7	117.067
C4	C6	H12	121.446	C4	C6	H13	121.456
C5	C3	H9	119.124	C6	C4	H10	119.124
H11	C5	H14	117.098	H12	C6	H13	117.098

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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