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	hartrees
Energy at 0K	-233.865283
Energy at 298.15K	-233.874976
HF Energy	-233.010331
Nuclear repulsion energy	211.322694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3142	5.30
2	A	3177	3047	1.74
3	A	3167	3037	27.61
4	A	3119	2991	23.88
5	A	3042	2917	3.59
6	A	1683	1614	4.35
7	A	1467	1407	5.31
8	A	1442	1383	0.99
9	A	1343	1288	0.06
10	A	1309	1256	0.82
11	A	1235	1185	0.00
12	A	1080	1035	0.01
13	A	1055	1012	2.34
14	A	1007	966	9.96
15	A	951	912	0.10
16	A	933	894	13.34
17	A	776	744	0.22
18	A	632	606	6.36
19	A	416	399	0.05
20	A	347	333	0.05
21	A	92	88	0.04
22	A	73	70	0.02
23	B	3277	3142	20.77
24	B	3177	3047	10.32
25	B	3166	3037	6.33
26	B	3100	2973	1.53
27	B	3049	2924	38.07
28	B	1686	1617	16.78
29	B	1478	1417	7.26
30	B	1447	1387	0.04
31	B	1315	1261	0.67
32	B	1296	1243	0.02
33	B	1245	1194	2.00
34	B	1176	1128	1.06
35	B	1009	968	34.47
36	B	958	919	2.88
37	B	937	898	2.12
38	B	933	894	55.92
39	B	656	629	21.64
40	B	429	411	1.70
41	B	218	209	0.22
42	B	105	101	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	0.644	-0.320
C2	0.428	-0.644	-0.320
C3	0.428	1.882	-0.355
C4	-0.428	-1.882	-0.355
C5	0.488	2.798	0.636
C6	-0.488	-2.798	0.636
H7	-1.096	0.625	-1.202
H8	-1.070	0.653	0.577
H9	1.096	-0.625	-1.202
H10	1.070	-0.653	0.577
H11	1.058	2.021	-1.244
H12	-1.058	-2.021	-1.244
H13	1.142	3.670	0.566
H14	-0.123	2.693	1.538
H15	-1.142	-3.670	0.566
H16	0.123	-2.693	1.538

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5457	1.5054	2.5254	2.5288	3.5725	1.1057	1.1036	2.1693	2.1751	2.2265	2.8893	3.5230	2.7835	4.4615	3.8591
C2	1.5457		2.5254	1.5054	3.5725	2.5288	2.1693	2.1751	1.1057	1.1036	2.8893	2.2265	4.4615	3.8591	3.5230	2.7835
C3	1.5054	2.5254		3.8593	1.3511	4.8703	2.1489	2.1497	2.7282	2.7761	1.0984	4.2691	2.1349	2.1323	5.8427	4.9605
C4	2.5254	1.5054	3.8593		4.8703	1.3511	2.7282	2.7761	2.1489	2.1497	4.2691	1.0984	5.8427	4.9605	2.1349	2.1323
C5	2.5288	3.5725	1.3511	4.8703		5.6805	3.2569	2.6513	3.9320	3.5006	2.1128	5.3985	1.0927	1.0946	6.6709	5.5769
C6	3.5725	2.5288	4.8703	1.3511	5.6805		3.9320	3.5006	3.2569	2.6513	5.3985	2.1128	6.6709	5.5769	1.0927	1.0946
H7	1.1057	2.1693	2.1489	2.7282	3.2569	3.9320		1.7793	2.5223	3.0800	2.5668	2.6458	4.1723	3.5679	4.6445	4.4721
H8	1.1036	2.1751	2.1497	2.7761	2.6513	3.5006	1.7793		3.0800	2.5071	3.1168	3.2353	3.7411	2.4455	4.3242	3.6806
H9	2.1693	1.1057	2.7282	2.1489	3.9320	3.2569	2.5223	3.0800		1.7793	2.6458	2.5668	4.6445	4.4721	4.1723	3.5679
H10	2.1751	1.1036	2.7761	2.1497	3.5006	2.6513	3.0800	2.5071	1.7793		3.2353	3.1168	4.3242	3.6806	3.7411	2.4455
H11	2.2265	2.8893	1.0984	4.2691	2.1128	5.3985	2.5668	3.1168	2.6458	3.2353		4.5617	2.4503	3.0965	6.3642	5.5529
H12	2.8893	2.2265	4.2691	1.0984	5.3985	2.1128	2.6458	3.2353	2.5668	3.1168	4.5617		6.3642	5.5529	2.4503	3.0965
H13	3.5230	4.4615	2.1349	5.8427	1.0927	6.6709	4.1723	3.7411	4.6445	4.3242	2.4503	6.3642		1.8713	7.6879	6.5176
H14	2.7835	3.8591	2.1323	4.9605	1.0946	5.5769	3.5679	2.4455	4.4721	3.6806	3.0965	5.5529	1.8713		6.5176	5.3924
H15	4.4615	3.5230	5.8427	2.1349	6.6709	1.0927	4.6445	4.3242	4.1723	3.7411	6.3642	2.4503	7.6879	6.5176		1.8713
H16	3.8591	2.7835	4.9605	2.1323	5.5769	1.0946	4.4721	3.6806	3.5679	2.4455	5.5529	3.0965	6.5176	5.3924	1.8713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.716	C1	C2	H9	108.664
C1	C2	H10	109.231	C1	C3	C5	124.476
C1	C3	H11	116.668	C2	C1	C3	111.716
C2	C1	H7	108.664	C2	C1	H8	109.231
C2	C4	C6	124.476	C2	C4	H12	116.668
C3	C1	H7	109.820	C3	C1	H8	110.009
C3	C5	H13	121.387	C3	C5	H14	120.985
C4	C2	H9	109.820	C4	C2	H10	110.009
C4	C6	H15	121.387	C4	C6	H16	120.985
C5	C3	H11	118.839	C6	C4	H12	118.839
H7	C1	H8	107.287	H9	C2	H10	107.287
H13	C5	H14	117.627	H15	C6	H16	117.627

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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