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	hartrees
Energy at 0K	-233.901554
Energy at 298.15K	-233.911316
HF Energy	-233.002092
Nuclear repulsion energy	211.115671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3094	6.67
2	A	3199	3008	1.27
3	A	3187	2997	30.86
4	A	3143	2955	28.03
5	A	3073	2890	5.83
6	A	1746	1642	3.35
7	A	1487	1398	3.94
8	A	1464	1377	1.37
9	A	1390	1307	0.07
10	A	1326	1246	1.24
11	A	1252	1178	0.01
12	A	1097	1031	0.06
13	A	1075	1011	2.31
14	A	1030	968	7.58
15	A	961	904	0.01
16	A	943	887	13.49
17	A	787	740	0.23
18	A	637	599	5.72
19	A	418	393	0.03
20	A	354	333	0.05
21	A	97	91	0.02
22	A	75	70	0.01
23	B	3290	3094	24.56
24	B	3199	3008	9.35
25	B	3187	2996	8.65
26	B	3124	2937	3.14
27	B	3076	2892	44.00
28	B	1749	1645	8.75
29	B	1499	1409	5.98
30	B	1464	1377	0.11
31	B	1334	1255	0.42
32	B	1317	1238	0.01
33	B	1273	1197	6.46
34	B	1191	1120	1.14
35	B	1032	971	23.35
36	B	972	914	2.70
37	B	949	892	0.42
38	B	943	887	49.66
39	B	661	621	15.40
40	B	435	409	1.54
41	B	217	204	0.18
42	B	110	104	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.645	-0.309
C2	0.424	-0.645	-0.309
C3	0.424	1.892	-0.345
C4	-0.424	-1.892	-0.345
C5	0.444	2.829	0.617
C6	-0.444	-2.829	0.617
H7	-1.093	0.629	-1.190
H8	-1.072	0.658	0.585
H9	1.093	-0.629	-1.190
H10	1.072	-0.658	0.585
H11	1.074	2.013	-1.223
H12	-1.074	-2.013	-1.223
H13	1.087	3.711	0.543
H14	-0.187	2.743	1.508
H15	-1.087	-3.711	0.543
H16	0.187	-2.743	1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5433	1.5095	2.5370	2.5268	3.5951	1.1064	1.1037	2.1683	2.1756	2.2257	2.8842	3.5234	2.7858	4.4875	3.8924
C2	1.5433		2.5370	1.5095	3.5951	2.5268	2.1683	2.1756	1.1064	1.1037	2.8842	2.2257	4.4875	3.8924	3.5234	2.7858
C3	1.5095	2.5370		3.8785	1.3434	4.8963	2.1477	2.1514	2.7417	2.7906	1.0985	4.2737	2.1300	2.1291	5.8714	4.9978
C4	2.5370	1.5095	3.8785		4.8963	1.3434	2.7417	2.7906	2.1477	2.1514	4.2737	1.0985	5.8714	4.9978	2.1300	2.1291
C5	2.5268	3.5951	1.3434	4.8963		5.7280	3.2359	2.6487	3.9554	3.5432	2.1091	5.3978	1.0937	1.0954	6.7179	5.6491
C6	3.5951	2.5268	4.8963	1.3434	5.7280		3.9554	3.5432	3.2359	2.6487	5.3978	2.1091	6.7179	5.6491	1.0937	1.0954
H7	1.1064	2.1683	2.1477	2.7417	3.2359	3.9554		1.7752	2.5227	3.0812	2.5721	2.6419	4.1542	3.5452	4.6734	4.5043
H8	1.1037	2.1756	2.1514	2.7906	2.6487	3.5432	1.7752		3.0812	2.5151	3.1161	3.2247	3.7397	2.4460	4.3693	3.7422
H9	2.1683	1.1064	2.7417	2.1477	3.9554	3.2359	2.5227	3.0812		1.7752	2.6419	2.5721	4.6734	4.5043	4.1542	3.5452
H10	2.1756	1.1037	2.7906	2.1514	3.5432	2.6487	3.0812	2.5151	1.7752		3.2247	3.1161	4.3693	3.7422	3.7397	2.4460
H11	2.2257	2.8842	1.0985	4.2737	2.1091	5.3978	2.5721	3.1161	2.6419	3.2247		4.5632	2.4501	3.0954	6.3681	5.5553
H12	2.8842	2.2257	4.2737	1.0985	5.3978	2.1091	2.6419	3.2247	2.5721	3.1161	4.5632		6.3681	5.5553	2.4501	3.0954
H13	3.5234	4.4875	2.1300	5.8714	1.0937	6.7179	4.1542	3.7397	4.6734	4.3693	2.4501	6.3681		1.8685	7.7343	6.5879
H14	2.7858	3.8924	2.1291	4.9978	1.0954	5.6491	3.5452	2.4460	4.5043	3.7422	3.0954	5.5553	1.8685		6.5879	5.4992
H15	4.4875	3.5234	5.8714	2.1300	6.7179	1.0937	4.6734	4.3693	4.1542	3.7397	6.3681	2.4501	7.7343	6.5879		1.8685
H16	3.8924	2.7858	4.9978	2.1291	5.6491	1.0954	4.5043	3.7422	3.5452	2.4460	5.5553	3.0954	6.5879	5.4992	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.411	C1	C2	H9	108.705
C1	C2	H10	109.426	C1	C3	C5	124.577
C1	C3	H11	116.283	C2	C1	C3	112.411
C2	C1	H7	108.705	C2	C1	H8	109.426
C2	C4	C6	124.577	C2	C4	H12	116.283
C3	C1	H7	109.411	C3	C1	H8	109.854
C3	C5	H13	121.519	C3	C5	H14	121.279
C4	C2	H9	109.411	C4	C2	H10	109.854
C4	C6	H15	121.519	C4	C6	H16	121.279
C5	C3	H11	119.133	C6	C4	H12	119.133
H7	C1	H8	106.873	H9	C2	H10	106.873
H13	C5	H14	117.201	H15	C6	H16	117.201

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: MP3=FULL/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 (1,5-Hexadiene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)