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	hartrees
Energy at 0K	-233.944713
Energy at 298.15K	-233.954468
HF Energy	-233.024902
Nuclear repulsion energy	212.634789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3104	6.86
2	A	3183	3015	0.19
3	A	3171	3003	37.04
4	A	3138	2972	21.05
5	A	3064	2902	3.77
6	A	1706	1616	4.86
7	A	1520	1439	3.50
8	A	1474	1396	4.12
9	A	1385	1311	0.25
10	A	1336	1265	1.09
11	A	1269	1201	0.20
12	A	1107	1049	0.02
13	A	1069	1012	2.26
14	A	1019	965	10.37
15	A	970	919	0.12
16	A	905	857	16.00
17	A	790	748	0.50
18	A	636	602	7.39
19	A	428	406	0.00
20	A	353	335	0.10
21	A	95	90	0.01
22	A	76	72	0.01
23	B	3277	3104	24.78
24	B	3183	3014	9.77
25	B	3170	3003	9.30
26	B	3119	2954	1.40
27	B	3071	2909	41.91
28	B	1709	1619	9.74
29	B	1533	1451	11.60
30	B	1475	1397	0.34
31	B	1349	1277	0.74
32	B	1330	1259	0.23
33	B	1283	1215	0.27
34	B	1202	1138	2.57
35	B	1021	967	37.58
36	B	979	928	3.84
37	B	955	904	0.37
38	B	905	857	73.25
39	B	662	627	24.26
40	B	440	416	1.17
41	B	226	214	0.25
42	B	111	105	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.641	-0.321
C2	0.425	-0.641	-0.321
C3	0.425	1.875	-0.352
C4	-0.425	-1.875	-0.352
C5	0.486	2.779	0.633
C6	-0.486	-2.779	0.633
H7	-1.093	0.627	-1.192
H8	-1.062	0.648	0.570
H9	1.093	-0.627	-1.192
H10	1.062	-0.648	0.570
H11	1.046	2.014	-1.238
H12	-1.046	-2.014	-1.238
H13	1.133	3.647	0.568
H14	-0.115	2.676	1.532
H15	-1.133	-3.647	0.568
H16	0.115	-2.676	1.532

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5380	1.4989	2.5155	2.5124	3.5507	1.0975	1.0951	2.1611	2.1603	2.2121	2.8768	3.5009	2.7693	4.4359	3.8371
C2	1.5380		2.5155	1.4989	3.5507	2.5124	2.1611	2.1603	1.0975	1.0951	2.8768	2.2121	4.4359	3.8371	3.5009	2.7693
C3	1.4989	2.5155		3.8444	1.3389	4.8432	2.1369	2.1371	2.7217	2.7605	1.0906	4.2512	2.1191	2.1175	5.8107	4.9347
C4	2.5155	1.4989	3.8444		4.8432	1.3389	2.7217	2.7605	2.1369	2.1371	4.2512	1.0906	5.8107	4.9347	2.1191	2.1175
C5	2.5124	3.5507	1.3389	4.8432		5.6422	3.2333	2.6346	3.9112	3.4757	2.0974	5.3687	1.0845	1.0862	6.6271	5.5406
C6	3.5507	2.5124	4.8432	1.3389	5.6422		3.9112	3.4757	3.2333	2.6346	5.3687	2.0974	6.6271	5.5406	1.0845	1.0862
H7	1.0975	2.1611	2.1369	2.7217	3.2333	3.9112		1.7620	2.5200	3.0617	2.5502	2.6420	4.1441	3.5454	4.6225	4.4480
H8	1.0951	2.1603	2.1371	2.7605	2.6346	3.4757	1.7620		3.0617	2.4887	3.0952	3.2182	3.7164	2.4357	4.2959	3.6552
H9	2.1611	1.0975	2.7217	2.1369	3.9112	3.2333	2.5200	3.0617		1.7620	2.6420	2.5502	4.6225	4.4480	4.1441	3.5454
H10	2.1603	1.0951	2.7605	2.1371	3.4757	2.6346	3.0617	2.4887	1.7620		3.2182	3.0952	4.2959	3.6552	3.7164	2.4357
H11	2.2121	2.8768	1.0906	4.2512	2.0974	5.3687	2.5502	3.0952	2.6420	3.2182		4.5396	2.4365	3.0753	6.3295	5.5257
H12	2.8768	2.2121	4.2512	1.0906	5.3687	2.0974	2.6420	3.2182	2.5502	3.0952	4.5396		6.3295	5.5257	2.4365	3.0753
H13	3.5009	4.4359	2.1191	5.8107	1.0845	6.6271	4.1441	3.7164	4.6225	4.2959	2.4365	6.3295		1.8518	7.6380	6.4763
H14	2.7693	3.8371	2.1175	4.9347	1.0862	5.5406	3.5454	2.4357	4.4480	3.6552	3.0753	5.5257	1.8518		6.4763	5.3566
H15	4.4359	3.5009	5.8107	2.1191	6.6271	1.0845	4.6225	4.2959	4.1441	3.7164	6.3295	2.4365	7.6380	6.4763		1.8518
H16	3.8371	2.7693	4.9347	2.1175	5.5406	1.0862	4.4480	3.6552	3.5454	2.4357	5.5257	3.0753	6.4763	5.3566	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.846	C1	C2	H9	109.023
C1	C2	H10	109.107	C1	C3	C5	124.491
C1	C3	H11	116.465	C2	C1	C3	111.846
C2	C1	H7	109.023	C2	C1	H8	109.107
C2	C4	C6	124.491	C2	C4	H12	116.465
C3	C1	H7	109.807	C3	C1	H8	109.974
C3	C5	H13	121.597	C3	C5	H14	121.305
C4	C2	H9	109.807	C4	C2	H10	109.974
C4	C6	H15	121.597	C4	C6	H16	121.305
C5	C3	H11	119.029	C6	C4	H12	119.029
H7	C1	H8	106.954	H9	C2	H10	106.954
H13	C5	H14	117.098	H15	C6	H16	117.098

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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