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	hartrees
Energy at 0K	-234.025279
Energy at 298.15K	-234.034979
HF Energy	-233.060010
Nuclear repulsion energy	212.164762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3249	3129
2	A	3159	3042
3	A	3146	3030
4	A	3097	2982
5	A	3028	2916
6	A	1683	1621
7	A	1491	1435
8	A	1466	1412
9	A	1384	1333
10	A	1324	1274
11	A	1248	1202
12	A	1096	1056
13	A	1049	1010
14	A	994	957
15	A	952	916
16	A	853	821
17	A	789	759
18	A	618	595
19	A	416	400
20	A	350	337
21	A	103	99
22	A	79	76
23	B	3249	3128
24	B	3159	3042
25	B	3146	3029
26	B	3077	2963
27	B	3034	2921
28	B	1686	1624
29	B	1500	1444
30	B	1469	1414
31	B	1332	1283
32	B	1316	1267
33	B	1279	1232
34	B	1185	1141
35	B	996	959
36	B	969	933
37	B	937	902
38	B	851	819
39	B	640	617
40	B	439	422
41	B	213	205
42	B	119	114

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.650	-0.326
C2	0.414	-0.650	-0.326
C3	0.460	1.873	-0.336
C4	-0.460	-1.873	-0.336
C5	0.460	2.808	0.623
C6	-0.460	-2.808	0.623
H7	-1.072	0.654	-1.205
H8	-1.056	0.665	0.562
H9	1.072	-0.654	-1.205
H10	1.056	-0.665	0.562
H11	1.141	1.974	-1.180
H12	-1.141	-1.974	-1.180
H13	1.120	3.667	0.580
H14	-0.204	2.736	1.480
H15	-1.120	-3.667	0.580
H16	0.204	-2.736	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5405	1.5032	2.5236	2.5144	3.5862	1.0981	1.0959	2.1633	2.1621	2.2140	2.8540	3.5038	2.7673	4.4671	3.8869
C2	1.5405		2.5236	1.5032	3.5862	2.5144	2.1633	2.1621	1.0981	1.0959	2.8540	2.2140	4.4671	3.8869	3.5038	2.7673
C3	1.5032	2.5236		3.8578	1.3395	4.8664	2.1420	2.1363	2.7418	2.7573	1.0898	4.2520	2.1197	2.1173	5.8335	4.9609
C4	2.5236	1.5032	3.8578		4.8664	1.3395	2.7418	2.7573	2.1420	2.1363	4.2520	1.0898	5.8335	4.9609	2.1197	2.1173
C5	2.5144	3.5862	1.3395	4.8664		5.6911	3.2138	2.6259	3.9627	3.5241	2.1007	5.3561	1.0840	1.0861	6.6651	5.6160
C6	3.5862	2.5144	4.8664	1.3395	5.6911		3.9627	3.5241	3.2138	2.6259	5.3561	2.1007	6.6651	5.6160	1.0840	1.0861
H7	1.0981	2.1633	2.1420	2.7418	3.2138	3.9627		1.7665	2.5122	3.0640	2.5776	2.6293	4.1315	3.5063	4.6755	4.5088
H8	1.0959	2.1621	2.1363	2.7573	2.6259	3.5241	1.7665		3.0640	2.4950	3.0948	3.1632	3.7078	2.4206	4.3321	3.7411
H9	2.1633	1.0981	2.7418	2.1420	3.9627	3.2138	2.5122	3.0640		1.7665	2.6293	2.5776	4.6755	4.5088	4.1315	3.5063
H10	2.1621	1.0959	2.7573	2.1363	3.5241	2.6259	3.0640	2.4950	1.7665		3.1632	3.0948	4.3321	3.7411	3.7078	2.4206
H11	2.2140	2.8540	1.0898	4.2520	2.1007	5.3561	2.5776	3.0948	2.6293	3.1632		4.5609	2.4426	3.0769	6.3274	5.4902
H12	2.8540	2.2140	4.2520	1.0898	5.3561	2.1007	2.6293	3.1632	2.5776	3.0948	4.5609		6.3274	5.4902	2.4426	3.0769
H13	3.5038	4.4671	2.1197	5.8335	1.0840	6.6651	4.1315	3.7078	4.6755	4.3321	2.4426	6.3274		1.8516	7.6683	6.5305
H14	2.7673	3.8869	2.1173	4.9609	1.0861	5.6160	3.5063	2.4206	4.5088	3.7411	3.0769	5.4902	1.8516		6.5305	5.4877
H15	4.4671	3.5038	5.8335	2.1197	6.6651	1.0840	4.6755	4.3321	4.1315	3.7078	6.3274	2.4426	7.6683	6.5305		1.8516
H16	3.8869	2.7673	4.9609	2.1173	5.6160	1.0861	4.5088	3.7411	3.5063	2.4206	5.4902	3.0769	6.5305	5.4877	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.011	C1	C2	H9	108.989
C1	C2	H10	109.025	C1	C3	C5	124.281
C1	C3	H11	116.356	C2	C1	C3	112.011
C2	C1	H7	108.989	C2	C1	H8	109.025
C2	C4	C6	124.281	C2	C4	H12	116.356
C3	C1	H7	109.877	C3	C1	H8	109.565
C3	C5	H13	121.644	C3	C5	H14	121.234
C4	C2	H9	109.877	C4	C2	H10	109.565
C4	C6	H15	121.644	C4	C6	H16	121.234
C5	C3	H11	119.353	C6	C4	H12	119.353
H7	C1	H8	107.253	H9	C2	H10	107.253
H13	C5	H14	117.122	H15	C6	H16	117.122

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

using model chemistry: MP4/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: MP4/TZVP

States and conformations

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