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	hartrees
Energy at 0K	-233.874576
Energy at 298.15K	-233.884370
HF Energy	-233.006861
Nuclear repulsion energy	212.748185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3128	6.20
2	A	3232	3036	0.08
3	A	3218	3023	33.04
4	A	3175	2982	23.46
5	A	3097	2909	3.53
6	A	1720	1615	3.98
7	A	1523	1430	3.73
8	A	1490	1399	1.67
9	A	1397	1312	0.17
10	A	1343	1262	0.88
11	A	1268	1191	0.02
12	A	1109	1042	0.08
13	A	1075	1009	2.55
14	A	1030	968	11.88
15	A	974	914	0.09
16	A	927	871	18.39
17	A	796	747	0.14
18	A	641	602	7.05
19	A	424	399	0.08
20	A	355	333	0.12
21	A	99	93	0.04
22	A	77	72	0.02
23	B	3331	3128	23.43
24	B	3232	3036	9.06
25	B	3218	3022	10.39
26	B	3156	2964	1.63
27	B	3104	2915	40.89
28	B	1723	1618	14.45
29	B	1533	1440	7.72
30	B	1492	1401	0.07
31	B	1350	1268	0.66
32	B	1333	1252	0.08
33	B	1294	1215	2.13
34	B	1208	1135	1.54
35	B	1033	970	40.35
36	B	983	923	3.16
37	B	959	901	0.09
38	B	927	871	71.63
39	B	665	625	24.34
40	B	441	414	1.26
41	B	222	208	0.21
42	B	116	109	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.641	-0.313
C2	0.423	-0.641	-0.313
C3	0.423	1.875	-0.349
C4	-0.423	-1.875	-0.349
C5	0.458	2.798	0.622
C6	-0.458	-2.798	0.622
H7	-1.089	0.623	-1.181
H8	-1.057	0.653	0.577
H9	1.089	-0.623	-1.181
H10	1.057	-0.653	0.577
H11	1.059	2.002	-1.220
H12	-1.059	-2.002	-1.220
H13	1.099	3.665	0.554
H14	-0.159	2.705	1.506
H15	-1.099	-3.665	0.554
H16	0.159	-2.705	1.506

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5357	1.4969	2.5156	2.5110	3.5636	1.0941	1.0919	2.1535	2.1576	2.2079	2.8658	3.4953	2.7640	4.4440	3.8525
C2	1.5357		2.5156	1.4969	3.5636	2.5110	2.1535	2.1576	1.0941	1.0919	2.8658	2.2079	4.4440	3.8525	3.4953	2.7640
C3	1.4969	2.5156		3.8437	1.3404	4.8532	2.1318	2.1303	2.7156	2.7656	1.0862	4.2411	2.1163	2.1142	5.8158	4.9483
C4	2.5156	1.4969	3.8437		4.8532	1.3404	2.7156	2.7656	2.1318	2.1303	4.2411	1.0862	5.8158	4.9483	2.1163	2.1142
C5	2.5110	3.5636	1.3404	4.8532		5.6705	3.2209	2.6260	3.9183	3.5031	2.0949	5.3609	1.0804	1.0821	6.6485	5.5818
C6	3.5636	2.5110	4.8532	1.3404	5.6705		3.9183	3.5031	3.2209	2.6260	5.3609	2.0949	6.6485	5.5818	1.0804	1.0821
H7	1.0941	2.1535	2.1318	2.7156	3.2209	3.9183		1.7582	2.5091	3.0531	2.5527	2.6260	4.1294	3.5240	4.6262	4.4559
H8	1.0919	2.1576	2.1303	2.7656	2.6260	3.5031	1.7582		3.0531	2.4845	3.0862	3.2065	3.7038	2.4247	4.3189	3.6907
H9	2.1535	1.0941	2.7156	2.1318	3.9183	3.2209	2.5091	3.0531		1.7582	2.6260	2.5527	4.6262	4.4559	4.1294	3.5240
H10	2.1576	1.0919	2.7656	2.1303	3.5031	2.6260	3.0531	2.4845	1.7582		3.2065	3.0862	4.3189	3.6907	3.7038	2.4247
H11	2.2079	2.8658	1.0862	4.2411	2.0949	5.3609	2.5527	3.0862	2.6260	3.2065		4.5302	2.4324	3.0677	6.3188	5.5139
H12	2.8658	2.2079	4.2411	1.0862	5.3609	2.0949	2.6260	3.2065	2.5527	3.0862	4.5302		6.3188	5.5139	2.4324	3.0677
H13	3.4953	4.4440	2.1163	5.8158	1.0804	6.6485	4.1294	3.7038	4.6262	4.3189	2.4324	6.3188		1.8466	7.6529	6.5094
H14	2.7640	3.8525	2.1142	4.9483	1.0821	5.5818	3.5240	2.4247	4.4559	3.6907	3.0677	5.5139	1.8466		6.5094	5.4198
H15	4.4440	3.4953	5.8158	2.1163	6.6485	1.0804	4.6262	4.3189	4.1294	3.7038	6.3188	2.4324	7.6529	6.5094		1.8466
H16	3.8525	2.7640	4.9483	2.1142	5.5818	1.0821	4.4559	3.6907	3.5240	2.4247	5.5139	3.0677	6.5094	5.4198	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.091	C1	C2	H9	108.785
C1	C2	H10	109.232	C1	C3	C5	124.408
C1	C3	H11	116.571	C2	C1	C3	112.091
C2	C1	H7	108.785	C2	C1	H8	109.232
C2	C4	C6	124.408	C2	C4	H12	116.571
C3	C1	H7	109.749	C3	C1	H8	109.763
C3	C5	H13	121.533	C3	C5	H14	121.183
C4	C2	H9	109.749	C4	C2	H10	109.763
C4	C6	H15	121.533	C4	C6	H16	121.183
C5	C3	H11	119.009	C6	C4	H12	119.009
H7	C1	H8	107.087	H9	C2	H10	107.087
H13	C5	H14	117.283	H15	C6	H16	117.283

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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