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	hartrees
Energy at 0K	-233.991329
Energy at 298.15K	-234.001103
HF Energy	-233.060851
Nuclear repulsion energy	212.427608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3113	7.34
2	A	3174	3032	0.02
3	A	3163	3021	35.95
4	A	3111	2972	30.57
5	A	3045	2909	7.03
6	A	1720	1643	4.36
7	A	1507	1439	3.87
8	A	1482	1416	1.54
9	A	1406	1343	0.27
10	A	1340	1280	0.71
11	A	1263	1206	0.00
12	A	1109	1060	0.16
13	A	1063	1015	1.91
14	A	1012	967	11.55
15	A	962	919	0.15
16	A	891	851	18.98
17	A	796	761	0.08
18	A	628	600	6.35
19	A	420	401	0.10
20	A	356	340	0.14
21	A	101	97	0.02
22	A	79	75	0.02
23	B	3259	3113	29.47
24	B	3174	3032	9.35
25	B	3162	3021	11.74
26	B	3092	2954	4.84
27	B	3049	2913	43.08
28	B	1723	1646	13.07
29	B	1516	1448	6.63
30	B	1484	1418	0.11
31	B	1348	1288	0.31
32	B	1332	1272	0.00
33	B	1296	1238	5.34
34	B	1198	1145	1.04
35	B	1015	969	30.61
36	B	980	936	1.40
37	B	946	904	0.07
38	B	890	850	59.62
39	B	653	624	16.85
40	B	445	425	1.39
41	B	215	205	0.21
42	B	117	112	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	0.650	-0.319
C2	0.410	-0.650	-0.319
C3	0.465	1.872	-0.333
C4	-0.465	-1.872	-0.333
C5	0.465	2.812	0.614
C6	-0.465	-2.812	0.614
H7	-1.069	0.657	-1.195
H8	-1.052	0.670	0.567
H9	1.069	-0.657	-1.195
H10	1.052	-0.670	0.567
H11	1.146	1.965	-1.177
H12	-1.146	-1.965	-1.177
H13	1.125	3.669	0.564
H14	-0.197	2.751	1.470
H15	-1.125	-3.669	0.564
H16	0.197	-2.751	1.470

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5376	1.5030	2.5229	2.5113	3.5857	1.0965	1.0940	2.1599	2.1598	2.2109	2.8495	3.4994	2.7669	4.4657	3.8902
C2	1.5376		2.5229	1.5030	3.5857	2.5113	2.1599	2.1598	1.0965	1.0940	2.8495	2.2109	4.4657	3.8902	3.4994	2.7669
C3	1.5030	2.5229		3.8578	1.3339	4.8681	2.1381	2.1352	2.7395	2.7593	1.0880	4.2466	2.1136	2.1125	5.8337	4.9690
C4	2.5229	1.5030	3.8578		4.8681	1.3339	2.7395	2.7593	2.1381	2.1352	4.2466	1.0880	5.8337	4.9690	2.1136	2.1125
C5	2.5113	3.5857	1.3339	4.8681		5.6999	3.2040	2.6257	3.9586	3.5307	2.0939	5.3499	1.0828	1.0847	6.6729	5.6342
C6	3.5857	2.5113	4.8681	1.3339	5.6999		3.9586	3.5307	3.2040	2.6257	5.3499	2.0939	6.6729	5.6342	1.0828	1.0847
H7	1.0965	2.1599	2.1381	2.7395	3.2040	3.9586		1.7622	2.5092	3.0601	2.5724	2.6239	4.1200	3.4992	4.6702	4.5079
H8	1.0940	2.1598	2.1352	2.7593	2.6257	3.5307	1.7622		3.0601	2.4946	3.0907	3.1608	3.7063	2.4243	4.3388	3.7516
H9	2.1599	1.0965	2.7395	2.1381	3.9586	3.2040	2.5092	3.0601		1.7622	2.6239	2.5724	4.6702	4.5079	4.1200	3.4992
H10	2.1598	1.0940	2.7593	2.1352	3.5307	2.6257	3.0601	2.4946	1.7622		3.1608	3.0907	4.3388	3.7516	3.7063	2.4243
H11	2.2109	2.8495	1.0880	4.2466	2.0939	5.3499	2.5724	3.0907	2.6239	3.1608		4.5504	2.4351	3.0703	6.3189	5.4904
H12	2.8495	2.2109	4.2466	1.0880	5.3499	2.0939	2.6239	3.1608	2.5724	3.0907	4.5504		6.3189	5.4904	2.4351	3.0703
H13	3.4994	4.4657	2.1136	5.8337	1.0828	6.6729	4.1200	3.7063	4.6702	4.3388	2.4351	6.3189		1.8477	7.6747	6.5489
H14	2.7669	3.8902	2.1125	4.9690	1.0847	5.6342	3.4992	2.4243	4.5079	3.7516	3.0703	5.4904	1.8477		6.5489	5.5152
H15	4.4657	3.4994	5.8337	2.1136	6.6729	1.0828	4.6702	4.3388	4.1200	3.7063	6.3189	2.4351	7.6747	6.5489		1.8477
H16	3.8902	2.7669	4.9690	2.1125	5.6342	1.0847	4.5079	3.7516	3.4992	2.4243	5.4904	3.0703	6.5489	5.5152	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.137	C1	C2	H9	109.016
C1	C2	H10	109.151	C1	C3	C5	124.453
C1	C3	H11	116.219	C2	C1	C3	112.137
C2	C1	H7	109.016	C2	C1	H8	109.151
C2	C4	C6	124.453	C2	C4	H12	116.219
C3	C1	H7	109.682	C3	C1	H8	109.602
C3	C5	H13	121.652	C3	C5	H14	121.381
C4	C2	H9	109.682	C4	C2	H10	109.602
C4	C6	H15	121.652	C4	C6	H16	121.381
C5	C3	H11	119.321	C6	C4	H12	119.321
H7	C1	H8	107.121	H9	C2	H10	107.121
H13	C5	H14	116.967	H15	C6	H16	116.967

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

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

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