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	hartrees
Energy at 0K	-234.363683
Energy at 298.15K
HF Energy	-234.077969
Nuclear repulsion energy	212.029716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3275	7.89
2	A	3185	3185	0.77
3	A	3172	3172	38.36
4	A	3121	3121	25.14
5	A	3050	3050	6.90
6	A	1713	1713	5.65
7	A	1506	1506	3.38
8	A	1474	1474	1.80
9	A	1384	1384	0.29
10	A	1335	1335	0.79
11	A	1257	1257	0.02
12	A	1101	1101	0.08
13	A	1048	1048	2.07
14	A	1030	1030	10.99
15	A	962	962	0.06
16	A	940	940	21.81
17	A	793	793	0.14
18	A	636	636	7.60
19	A	418	418	0.06
20	A	352	352	0.12
21	A	99	99	0.05
22	A	75	75	0.03
23	B	3275	3275	27.31
24	B	3185	3185	8.67
25	B	3171	3171	13.00
26	B	3103	3103	5.66
27	B	3054	3054	41.47
28	B	1716	1716	21.85
29	B	1518	1518	7.98
30	B	1476	1476	0.08
31	B	1342	1342	0.53
32	B	1323	1323	0.39
33	B	1287	1287	3.49
34	B	1194	1194	1.78
35	B	1033	1033	32.86
36	B	973	973	3.63
37	B	945	945	0.53
38	B	940	940	74.79
39	B	664	664	24.10
40	B	440	440	1.54
41	B	219	219	0.23
42	B	115	115	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.297
C2	0.423	-0.645	-0.297
C3	0.423	1.885	-0.341
C4	-0.423	-1.885	-0.341
C5	0.441	2.834	0.602
C6	-0.441	-2.834	0.602
H7	-1.089	0.627	-1.168
H8	-1.061	0.661	0.591
H9	1.089	-0.627	-1.168
H10	1.061	-0.661	0.591
H11	1.070	1.993	-1.209
H12	-1.070	-1.993	-1.209
H13	1.079	3.705	0.518
H14	-0.186	2.766	1.484
H15	-1.079	-3.705	0.518
H16	0.186	-2.766	1.484

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5421	1.5013	2.5301	2.5192	3.5932	1.0969	1.0939	2.1587	2.1669	2.2087	2.8655	3.5049	2.7803	4.4742	3.8962
C2	1.5421		2.5301	1.5013	3.5932	2.5192	2.1587	2.1669	1.0969	1.0939	2.8655	2.2087	4.4742	3.8962	3.5049	2.7803
C3	1.5013	2.5301		3.8633	1.3380	4.8891	2.1334	2.1375	2.7269	2.7852	1.0885	4.2452	2.1170	2.1165	5.8516	5.0023
C4	2.5301	1.5013	3.8633		4.8891	1.3380	2.7269	2.7852	2.1334	2.1375	4.2452	1.0885	5.8516	5.0023	2.1170	2.1165
C5	2.5192	3.5932	1.3380	4.8891		5.7365	3.2165	2.6420	3.9407	3.5497	2.0935	5.3727	1.0830	1.0848	6.7143	5.6754
C6	3.5932	2.5192	4.8891	1.3380	5.7365		3.9407	3.5497	3.2165	2.6420	5.3727	2.0935	6.7143	5.6754	1.0830	1.0848
H7	1.0969	2.1587	2.1334	2.7269	3.2165	3.9407		1.7598	2.5122	3.0619	2.5552	2.6202	4.1254	3.5256	4.6484	4.4916
H8	1.0939	2.1669	2.1375	2.7852	2.6420	3.5497	1.7598		3.0619	2.5007	3.0917	3.2071	3.7222	2.4490	4.3669	3.7552
H9	2.1587	1.0969	2.7269	2.1334	3.9407	3.2165	2.5122	3.0619		1.7598	2.6202	2.5552	4.6484	4.4916	4.1254	3.5256
H10	2.1669	1.0939	2.7852	2.1375	3.5497	2.6420	3.0619	2.5007	1.7598		3.2071	3.0917	4.3669	3.7552	3.7222	2.4490
H11	2.2087	2.8655	1.0885	4.2452	2.0935	5.3727	2.5552	3.0917	2.6202	3.2071		4.5245	2.4318	3.0711	6.3303	5.5400
H12	2.8655	2.2087	4.2452	1.0885	5.3727	2.0935	2.6202	3.2071	2.5552	3.0917	4.5245		6.3303	5.5400	2.4318	3.0711
H13	3.5049	4.4742	2.1170	5.8516	1.0830	6.7143	4.1254	3.7222	4.6484	4.3669	2.4318	6.3303		1.8483	7.7184	6.6042
H14	2.7803	3.8962	2.1165	5.0023	1.0848	5.6754	3.5256	2.4490	4.4916	3.7552	3.0711	5.5400	1.8483		6.6042	5.5454
H15	4.4742	3.5049	5.8516	2.1170	6.7143	1.0830	4.6484	4.3669	4.1254	3.7222	6.3303	2.4318	7.7184	6.6042		1.8483
H16	3.8962	2.7803	5.0023	2.1165	5.6754	1.0848	4.4916	3.7552	3.5256	2.4490	5.5400	3.0711	6.6042	5.5454	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.471	C1	C2	H9	108.596
C1	C2	H10	109.410	C1	C3	C5	124.963
C1	C3	H11	116.133	C2	C1	C3	112.471
C2	C1	H7	108.596	C2	C1	H8	109.410
C2	C4	C6	124.963	C2	C4	H12	116.133
C3	C1	H7	109.407	C3	C1	H8	109.908
C3	C5	H13	121.603	C3	C5	H14	121.402
C4	C2	H9	109.407	C4	C2	H10	109.908
C4	C6	H15	121.603	C4	C6	H16	121.402
C5	C3	H11	118.899	C6	C4	H12	118.899
H7	C1	H8	106.884	H9	C2	H10	106.884
H13	C5	H14	116.995	H15	C6	H16	116.995

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

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