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	hartrees
Energy at 0K	-232.236632
Energy at 298.15K	-232.246451
HF Energy	-231.696875
Nuclear repulsion energy	211.518369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3100	15.32
2	A'	3172	3018	4.85
3	A'	3171	3016	14.74
4	A'	3157	3004	31.45
5	A'	3152	2999	7.51
6	A'	3141	2988	16.44
7	A'	3086	2936	13.68
8	A'	3066	2917	18.96
9	A'	1700	1617	5.28
10	A'	1658	1577	2.68
11	A'	1608	1530	5.44
12	A'	1581	1504	2.68
13	A'	1524	1450	0.76
14	A'	1491	1418	6.00
15	A'	1426	1357	7.64
16	A'	1393	1325	4.04
17	A'	1367	1301	0.16
18	A'	1352	1286	2.88
19	A'	1216	1157	5.12
20	A'	1105	1051	0.35
21	A'	1068	1016	0.77
22	A'	974	926	1.92
23	A'	880	837	1.49
24	A'	579	551	2.48
25	A'	483	460	0.14
26	A'	322	307	0.21
27	A'	156	149	0.37
28	A"	3164	3010	26.92
29	A"	3095	2944	13.68
30	A"	1602	1524	5.73
31	A"	1360	1294	0.00
32	A"	1171	1114	0.85
33	A"	1046	995	53.07
34	A"	997	949	5.77
35	A"	937	891	44.11
36	A"	881	838	0.70
37	A"	794	755	7.49
38	A"	633	602	1.76
39	A"	308	293	1.73
40	A"	226	215	1.45
41	A"	145	138	0.69
42	A"	97	92	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.003	3.986	0.000
H2	1.456	2.846	0.000
C3	0.375	2.967	0.000
H4	-1.534	2.065	0.000
C5	-0.455	1.904	0.000
H6	1.079	0.344	0.000
C7	0.000	0.503	0.000
H8	-1.918	-0.362	0.000
C9	-0.842	-0.552	0.000
H10	-0.889	-2.506	0.881
H11	-0.889	-2.506	-0.881
C12	-0.445	-2.022	0.000
H13	1.287	-3.351	0.000
H14	1.548	-1.835	-0.889
H15	1.548	-1.835	0.889
C16	1.084	-2.274	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8479	1.0853	2.4607	2.1319	3.7980	3.4839	4.7533	4.6165	6.6126	6.6126	6.0247	7.4487	6.0885	6.0885	6.3535
H2	1.8479		1.0878	3.0907	2.1304	2.5300	2.7588	4.6554	4.1022	5.9094	5.9094	5.2253	6.1986	4.7655	4.7655	5.1335
C3	1.0853	1.0878		2.1120	1.3487	2.7157	2.4930	4.0423	3.7239	5.6862	5.6862	5.0557	6.3833	5.0227	5.0227	5.2891
H4	2.4607	3.0907	2.1120		1.0912	3.1283	2.1893	2.4563	2.7066	4.6993	4.6993	4.2289	6.1061	5.0494	5.0494	5.0676
C5	2.1319	2.1304	1.3487	1.0912		2.1874	1.4735	2.6972	2.4867	4.5184	4.5184	3.9258	5.5360	4.3340	4.3340	4.4528
H6	3.7980	2.5300	2.7157	3.1283	2.1874		1.0902	3.0786	2.1195	3.5739	3.5739	2.8136	3.7006	2.4000	2.4000	2.6183
C7	3.4839	2.7588	2.4930	2.1893	1.4735	1.0902		2.1037	1.3497	3.2587	3.2587	2.5630	4.0626	2.9414	2.9414	2.9810
H8	4.7533	4.6554	4.0423	2.4563	2.6972	3.0786	2.1037		1.0926	2.5364	2.5364	2.2196	4.3827	3.8697	3.8697	3.5597
C9	4.6165	4.1022	3.7239	2.7066	2.4867	2.1195	1.3497	1.0926		2.1439	2.1439	1.5223	3.5166	2.8547	2.8547	2.5839
H10	6.6126	5.9094	5.6862	4.6993	4.5184	3.5739	3.2587	2.5364	2.1439		1.7616	1.0993	2.4954	3.0860	2.5279	2.1736
H11	6.6126	5.9094	5.6862	4.6993	4.5184	3.5739	3.2587	2.5364	2.1439	1.7616		1.0993	2.4954	2.5279	3.0860	2.1736
C12	6.0247	5.2253	5.0557	4.2289	3.9258	2.8136	2.5630	2.2196	1.5223	1.0993	1.0993		2.1830	2.1898	2.1898	1.5494
H13	7.4487	6.1986	6.3833	6.1061	5.5360	3.7006	4.0626	4.3827	3.5166	2.4954	2.4954	2.1830		1.7763	1.7763	1.0953
H14	6.0885	4.7655	5.0227	5.0494	4.3340	2.4000	2.9414	3.8697	2.8547	3.0860	2.5279	2.1898	1.7763		1.7787	1.0948
H15	6.0885	4.7655	5.0227	5.0494	4.3340	2.4000	2.9414	3.8697	2.8547	2.5279	3.0860	2.1898	1.7763	1.7787		1.0948
C16	6.3535	5.1335	5.2891	5.0676	4.4528	2.6183	2.9810	3.5597	2.5839	2.1736	2.1736	1.5494	1.0953	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.501	H1	C3	C5	121.925
H2	C3	C5	121.573	C3	C5	H4	119.534
C3	C5	C7	124.042	H4	C5	C7	116.424
C5	C7	H6	116.333	C5	C7	C9	123.423
H6	C7	C9	120.244	C7	C9	H8	118.563
C7	C9	C12	126.253	H8	C9	C12	115.184
C9	C12	H10	108.651	C9	C12	H11	108.651
C9	C12	C16	114.527	H10	C12	H11	106.493
H10	C12	C16	109.108	H11	C12	C16	109.108
C12	C16	H13	110.072	C12	C16	H14	110.633
C12	C16	H15	110.633	H13	C16	H14	108.396
H13	C16	H15	108.396	H14	C16	H15	108.644

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: MP2/3-21G*

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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All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)