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	hartrees
Energy at 0K	-39.140201
Energy at 298.15K	-39.149785
HF Energy	-38.607851
Nuclear repulsion energy	114.453071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3115	15.02
2	A	3092	3018	8.08
3	A	3076	3002	56.39
4	A	3038	2966	41.88
5	A	2958	2887	3.48
6	A	1634	1594	4.01
7	A	1506	1470	2.40
8	A	1466	1430	1.67
9	A	1384	1351	0.53
10	A	1322	1291	0.58
11	A	1243	1213	0.14
12	A	1088	1062	0.22
13	A	1036	1011	2.36
14	A	985	962	15.15
15	A	946	923	0.12
16	A	838	818	22.43
17	A	787	768	0.23
18	A	612	597	5.87
19	A	411	401	0.04
20	A	342	333	0.21
21	A	81	79	0.01
22	A	72	70	0.01
23	B	3191	3115	56.58
24	B	3091	3017	19.69
25	B	3075	3001	14.61
26	B	3015	2943	0.46
27	B	2963	2892	73.14
28	B	1636	1597	9.94
29	B	1518	1482	8.17
30	B	1468	1433	0.40
31	B	1331	1299	0.42
32	B	1308	1276	0.19
33	B	1294	1263	2.52
34	B	1191	1163	2.27
35	B	991	967	42.78
36	B	971	947	4.55
37	B	926	904	0.08
38	B	839	819	77.35
39	B	638	623	17.79
40	B	432	422	0.88
41	B	206	201	0.09
42	B	99	96	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	0.657	-0.314
C2	0.434	-0.657	-0.314
C3	0.436	1.918	-0.353
C4	-0.436	-1.918	-0.353
C5	0.436	2.882	0.623
C6	-0.436	-2.882	0.623
H7	-1.121	0.639	-1.183
H8	-1.054	0.668	0.602
H9	1.121	-0.639	-1.183
H10	1.054	-0.668	0.602
H11	1.105	2.027	-1.218
H12	-1.105	-2.027	-1.218
H13	1.083	3.761	0.560
H14	-0.216	2.805	1.499
H15	-1.083	-3.761	0.560
H16	0.216	-2.805	1.499

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5745	1.5329	2.5755	2.5662	3.6607	1.1078	1.1061	2.2024	2.1924	2.2506	2.9111	3.5638	2.8194	4.5500	3.9617
C2	1.5745		2.5755	1.5329	3.6607	2.5662	2.2024	2.1924	1.1078	1.1061	2.9111	2.2506	4.5500	3.9617	3.5638	2.8194
C3	1.5329	2.5755		3.9346	1.3713	4.9754	2.1799	2.1671	2.7740	2.8249	1.0993	4.3238	2.1557	2.1547	5.9494	5.0780
C4	2.5755	1.5329	3.9346		4.9754	1.3713	2.7740	2.8249	2.1799	2.1671	4.3238	1.0993	5.9494	5.0780	2.1557	2.1547
C5	2.5662	3.6607	1.3713	4.9754		5.8293	3.2739	2.6690	4.0153	3.6028	2.1371	5.4651	1.0932	1.0956	6.8146	5.7579
C6	3.6607	2.5662	4.9754	1.3713	5.8293		4.0153	3.6028	3.2739	2.6690	5.4651	2.1371	6.8146	5.7579	1.0932	1.0956
H7	1.1078	2.2024	2.1799	2.7740	3.2739	4.0153		1.7863	2.5801	3.1018	2.6243	2.6663	4.2006	3.5644	4.7323	4.5651
H8	1.1061	2.1924	2.1671	2.8249	2.6690	3.6028	1.7863		3.1018	2.4951	3.1344	3.2526	3.7599	2.4645	4.4288	3.8049
H9	2.2024	1.1078	2.7740	2.1799	4.0153	3.2739	2.5801	3.1018		1.7863	2.6663	2.6243	4.7323	4.5651	4.2006	3.5644
H10	2.1924	1.1061	2.8249	2.1671	3.6028	2.6690	3.1018	2.4951	1.7863		3.2526	3.1344	4.4288	3.8049	3.7599	2.4645
H11	2.2506	2.9111	1.0993	4.3238	2.1371	5.4651	2.6243	3.1344	2.6663	3.2526		4.6185	2.4834	3.1204	6.4388	5.6148
H12	2.9111	2.2506	4.3238	1.0993	5.4651	2.1371	2.6663	3.2526	2.6243	3.1344	4.6185		6.4388	5.6148	2.4834	3.1204
H13	3.5638	4.5500	2.1557	5.9494	1.0932	6.8146	4.2006	3.7599	4.7323	4.4288	2.4834	6.4388		1.8670	7.8276	6.6889
H14	2.8194	3.9617	2.1547	5.0780	1.0956	5.7579	3.5644	2.4645	4.5651	3.8049	3.1204	5.6148	1.8670		6.6889	5.6263
H15	4.5500	3.5638	5.9494	2.1557	6.8146	1.0932	4.7323	4.4288	4.2006	3.7599	6.4388	2.4834	7.8276	6.6889		1.8670
H16	3.9617	2.8194	5.0780	2.1547	5.7579	1.0956	4.5651	3.8049	3.5644	2.4645	5.6148	3.1204	6.6889	5.6263	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.947	C1	C2	H9	109.145
C1	C2	H10	108.482	C1	C3	C5	124.069
C1	C3	H11	116.560	C2	C1	C3	111.947
C2	C1	H7	109.145	C2	C1	H8	108.482
C2	C4	C6	124.069	C2	C4	H12	116.560
C3	C1	H7	110.236	C3	C1	H8	109.336
C3	C5	H13	121.606	C3	C5	H14	121.320
C4	C2	H9	110.236	C4	C2	H10	109.336
C4	C6	H15	121.606	C4	C6	H16	121.320
C5	C3	H11	119.364	C6	C4	H12	119.364
H7	C1	H8	107.580	H9	C2	H10	107.580
H13	C5	H14	117.073	H15	C6	H16	117.073

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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