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	hartrees
Energy at 0K	-233.835519
Energy at 298.15K	-233.845316
HF Energy	-233.010118
Nuclear repulsion energy	211.799195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3140	10.18
2	A'	3206	3053	13.63
3	A'	3195	3044	3.32
4	A'	3185	3033	9.59
5	A'	3183	3031	26.51
6	A'	3172	3021	16.99
7	A'	3085	2938	17.80
8	A'	3062	2916	30.44
9	A'	1726	1644	9.77
10	A'	1663	1584	2.01
11	A'	1506	1435	3.58
12	A'	1469	1399	3.59
13	A'	1451	1383	2.35
14	A'	1415	1347	5.45
15	A'	1375	1310	11.97
16	A'	1326	1263	4.35
17	A'	1311	1249	0.86
18	A'	1278	1217	0.07
19	A'	1206	1149	2.75
20	A'	1123	1069	3.56
21	A'	1039	990	2.55
22	A'	958	912	1.36
23	A'	913	870	1.75
24	A'	566	539	2.30
25	A'	466	444	0.34
26	A'	310	295	0.47
27	A'	150	143	0.54
28	A"	3183	3032	23.87
29	A"	3104	2956	15.38
30	A"	1496	1425	6.13
31	A"	1290	1229	0.12
32	A"	1101	1048	1.08
33	A"	1043	993	40.05
34	A"	980	934	3.32
35	A"	904	861	32.31
36	A"	850	810	0.05
37	A"	763	727	5.55
38	A"	631	601	0.85
39	A"	316	301	1.19
40	A"	236	225	0.85
41	A"	156	148	0.77
42	A"	109	104	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-0.079	3.987	0.000
H2	1.418	2.860	0.000
C3	0.328	2.971	0.000
H4	-1.573	2.030	0.000
C5	-0.483	1.887	0.000
H6	1.088	0.365	0.000
C7	0.000	0.506	0.000
H8	-1.911	-0.382	0.000
C9	-0.826	-0.570	0.000
H10	-0.861	-2.512	0.879
H11	-0.861	-2.512	-0.879
C12	-0.406	-2.016	0.000
H13	1.325	-3.337	0.000
H14	1.577	-1.814	-0.892
H15	1.577	-1.814	0.892
C16	1.104	-2.257	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8730	1.0936	2.4615	2.1381	3.8053	3.4812	4.7374	4.6169	6.6047	6.6047	6.0119	7.4565	6.0976	6.0976	6.3546
H2	1.8730		1.0958	3.1037	2.1360	2.5174	2.7481	4.6470	4.0988	5.9020	5.9020	5.2066	6.1978	4.7611	4.7611	5.1270
C3	1.0936	1.0958		2.1207	1.3541	2.7153	2.4867	4.0320	3.7241	5.6796	5.6796	5.0413	6.3863	5.0253	5.0253	5.2856
H4	2.4615	3.1037	2.1207		1.0987	3.1393	2.1900	2.4361	2.7048	4.6814	4.6814	4.2116	6.0991	5.0492	5.0492	5.0543
C5	2.1381	2.1360	1.3541	1.0987		2.1881	1.4629	2.6809	2.4803	4.5023	4.5023	3.9042	5.5278	4.3287	4.3287	4.4377
H6	3.8053	2.5174	2.7153	3.1393	2.1881		1.0975	3.0907	2.1304	3.5848	3.5848	2.8110	3.7089	2.4042	2.4042	2.6217
C7	3.4812	2.7481	2.4867	2.1900	1.4629	1.0975		2.1072	1.3565	3.2599	3.2599	2.5551	4.0649	2.9438	2.9438	2.9757
H8	4.7374	4.6470	4.0320	2.4361	2.6809	3.0907	2.1072		1.1004	2.5322	2.5322	2.2216	4.3813	3.8744	3.8744	3.5501
C9	4.6169	4.0988	3.7241	2.7048	2.4803	2.1304	1.3565	1.1004		2.1329	2.1329	1.5069	3.5048	2.8497	2.8497	2.5640
H10	6.6047	5.9020	5.6796	4.6814	4.5023	3.5848	3.2599	2.5322	2.1329		1.7583	1.1074	2.4959	3.0937	2.5366	2.1679
H11	6.6047	5.9020	5.6796	4.6814	4.5023	3.5848	3.2599	2.5322	2.1329	1.7583		1.1074	2.4959	2.5366	3.0937	2.1679
C12	6.0119	5.2066	5.0413	4.2116	3.9042	2.8110	2.5551	2.2216	1.5069	1.1074	1.1074		2.1764	2.1838	2.1838	1.5287
H13	7.4565	6.1978	6.3863	6.0991	5.5278	3.7089	4.0649	4.3813	3.5048	2.4959	2.4959	2.1764		1.7830	1.7830	1.1020
H14	6.0976	4.7611	5.0253	5.0492	4.3287	2.4042	2.9438	3.8744	2.8497	3.0937	2.5366	2.1838	1.7830		1.7839	1.1027
H15	6.0976	4.7611	5.0253	5.0492	4.3287	2.4042	2.9438	3.8744	2.8497	2.5366	3.0937	2.1838	1.7830	1.7839		1.1027
C16	6.3546	5.1270	5.2856	5.0543	4.4377	2.6217	2.9757	3.5501	2.5640	2.1679	2.1679	1.5287	1.1020	1.1027	1.1027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.632	H1	C3	C5	121.376
H2	C3	C5	120.992	C3	C5	H4	119.310
C3	C5	C7	123.903	H4	C5	C7	116.787
C5	C7	H6	116.708	C5	C7	C9	123.176
H6	C7	C9	120.116	C7	C9	H8	117.736
C7	C9	C12	126.262	H8	C9	C12	116.001
C9	C12	H10	108.379	C9	C12	H11	108.379
C9	C12	C16	115.263	H10	C12	H11	105.099
H10	C12	C16	109.612	H11	C12	C16	109.612
C12	C16	H13	110.597	C12	C16	H14	111.136
C12	C16	H15	111.136	H13	C16	H14	107.936
H13	C16	H15	107.936	H14	C16	H15	107.966

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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