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	hartrees
Energy at 0K	-39.419441
Energy at 298.15K	-39.429227
HF Energy	-38.696831
Nuclear repulsion energy	115.120190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3119	22.62
2	A'	3213	3050	8.29
3	A'	3197	3036	11.29
4	A'	3182	3021	40.88
5	A'	3180	3019	17.35
6	A'	3172	3011	20.69
7	A'	3085	2929	23.76
8	A'	3074	2918	38.33
9	A'	1730	1643	9.28
10	A'	1662	1577	3.81
11	A'	1536	1458	4.71
12	A'	1507	1430	3.87
13	A'	1466	1392	1.13
14	A'	1448	1375	6.62
15	A'	1400	1329	13.79
16	A'	1341	1273	4.05
17	A'	1321	1254	0.72
18	A'	1295	1230	0.04
19	A'	1216	1154	3.65
20	A'	1124	1067	3.17
21	A'	1048	995	2.26
22	A'	952	904	2.84
23	A'	910	864	1.70
24	A'	564	535	2.39
25	A'	460	437	0.31
26	A'	311	295	0.47
27	A'	151	144	0.60
28	A"	3190	3029	42.49
29	A"	3126	2968	20.66
30	A"	1531	1453	7.18
31	A"	1311	1245	0.20
32	A"	1124	1067	2.73
33	A"	1059	1005	94.90
34	A"	1003	952	0.28
35	A"	886	841	0.18
36	A"	822	780	55.92
37	A"	774	735	10.39
38	A"	642	609	3.00
39	A"	316	300	2.14
40	A"	243	231	1.13
41	A"	167	159	1.73
42	A"	114	108	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.036	4.047	0.000
H2	1.494	2.869	0.000
C3	0.407	3.016	0.000
H4	-1.538	2.122	0.000
C5	-0.453	1.945	0.000
H6	1.084	0.371	0.000
C7	0.000	0.540	0.000
H8	-1.950	-0.302	0.000
C9	-0.872	-0.523	0.000
H10	-0.947	-2.477	0.884
H11	-0.947	-2.477	-0.884
C12	-0.486	-1.994	0.000
H13	1.223	-3.354	0.000
H14	1.515	-1.834	-0.895
H15	1.515	-1.834	0.895
C16	1.033	-2.266	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8740	1.0954	2.4865	2.1583	3.8225	3.5072	4.7805	4.6595	6.6565	6.6565	6.0633	7.4953	6.1299	6.1299	6.3910
H2	1.8740		1.0963	3.1225	2.1556	2.5321	2.7674	4.6816	4.1363	5.9434	5.9434	5.2509	6.2292	4.7880	4.7880	5.1558
C3	1.0954	1.0963		2.1411	1.3745	2.7306	2.5098	4.0703	3.7638	5.7265	5.7265	5.0893	6.4222	5.0553	5.0553	5.3191
H4	2.4865	3.1225	2.1411		1.0987	3.1524	2.2062	2.4581	2.7274	4.7200	4.7200	4.2480	6.1323	5.0766	5.0766	5.0854
C5	2.1583	2.1556	1.3745	1.0987		2.1999	1.4762	2.6994	2.5033	4.5362	4.5362	3.9388	5.5575	4.3540	4.3540	4.4653
H6	3.8225	2.5321	2.7306	3.1524	2.1999		1.0966	3.1075	2.1506	3.6077	3.6077	2.8381	3.7272	2.4184	2.4184	2.6370
C7	3.5072	2.7674	2.5098	2.2062	1.4762	1.0966		2.1242	1.3753	3.2833	3.2833	2.5800	4.0813	2.9552	2.9552	2.9899
H8	4.7805	4.6816	4.0703	2.4581	2.6994	3.1075	2.1242		1.1005	2.5534	2.5534	2.2381	4.4032	3.8937	3.8937	3.5724
C9	4.6595	4.1363	3.7638	2.7274	2.5033	2.1506	1.3753	1.1005		2.1457	2.1457	1.5206	3.5219	2.8672	2.8672	2.5824
H10	6.6565	5.9434	5.7265	4.7200	4.5362	3.6077	3.2833	2.5534	2.1457		1.7676	1.1079	2.5022	3.1050	2.5453	2.1793
H11	6.6565	5.9434	5.7265	4.7200	4.5362	3.6077	3.2833	2.5534	2.1457	1.7676		1.1079	2.5022	2.5453	3.1050	2.1793
C12	6.0633	5.2509	5.0893	4.2480	3.9388	2.8381	2.5800	2.2381	1.5206	1.1079	1.1079		2.1841	2.1980	2.1980	1.5435
H13	7.4953	6.2292	6.4222	6.1323	5.5575	3.7272	4.0813	4.4032	3.5219	2.5022	2.5022	2.1841		1.7875	1.7875	1.1045
H14	6.1299	4.7880	5.0553	5.0766	4.3540	2.4184	2.9552	3.8937	2.8672	3.1050	2.5453	2.1980	1.7875		1.7892	1.1040
H15	6.1299	4.7880	5.0553	5.0766	4.3540	2.4184	2.9552	3.8937	2.8672	2.5453	3.1050	2.1980	1.7875	1.7892		1.1040
C16	6.3910	5.1558	5.3191	5.0854	4.4653	2.6370	2.9899	3.5724	2.5824	2.1793	2.1793	1.5435	1.1045	1.1040	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.528	H1	C3	C5	121.397
H2	C3	C5	121.075	C3	C5	H4	119.506
C3	C5	C7	123.335	H4	C5	C7	117.159
C5	C7	H6	116.760	C5	C7	C9	122.737
H6	C7	C9	120.503	C7	C9	H8	117.753
C7	C9	C12	125.901	H8	C9	C12	116.346
C9	C12	H10	108.412	C9	C12	H11	108.412
C9	C12	C16	114.868	H10	C12	H11	105.834
H10	C12	C16	109.462	H11	C12	C16	109.462
C12	C16	H13	110.033	C12	C16	H14	111.153
C12	C16	H15	111.153	H13	C16	H14	108.066
H13	C16	H15	108.066	H14	C16	H15	108.257

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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