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	hartrees
Energy at 0K	-234.382338
Energy at 298.15K	-234.373890
HF Energy	-232.983403
Nuclear repulsion energy	213.022398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3207	13.05
2	A	3330	3138	0.18
3	A	3313	3121	54.45
4	A	3252	3064	36.65
5	A	3185	3001	17.42
6	A	1877	1768	5.22
7	A	1629	1535	3.19
8	A	1595	1503	2.07
9	A	1518	1430	0.94
10	A	1443	1359	0.72
11	A	1356	1278	0.08
12	A	1189	1120	0.94
13	A	1137	1071	4.96
14	A	1110	1046	2.67
15	A	1073	1011	22.26
16	A	1027	968	1.02
17	A	846	797	0.12
18	A	685	645	6.18
19	A	449	423	0.01
20	A	375	354	0.04
21	A	103	97	0.01
22	A	81	77	0.02
23	B	3404	3207	42.71
24	B	3330	3137	15.02
25	B	3312	3121	14.78
26	B	3234	3047	12.56
27	B	3185	3001	55.14
28	B	1879	1771	12.26
29	B	1642	1547	5.15
30	B	1593	1501	0.09
31	B	1453	1369	0.11
32	B	1431	1348	0.02
33	B	1399	1318	9.34
34	B	1284	1210	1.17
35	B	1146	1080	16.86
36	B	1074	1011	73.50
37	B	1047	986	7.61
38	B	998	940	0.04
39	B	723	682	17.36
40	B	469	442	2.05
41	B	233	219	0.29
42	B	120	113	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.641	-0.317
C2	0.424	-0.641	-0.317
C3	0.424	1.874	-0.349
C4	-0.424	-1.874	-0.349
C5	0.468	2.789	0.625
C6	-0.468	-2.789	0.625
H7	-1.094	0.624	-1.187
H8	-1.062	0.650	0.575
H9	1.094	-0.624	-1.187
H10	1.062	-0.650	0.575
H11	1.057	2.003	-1.227
H12	-1.057	-2.003	-1.227
H13	1.112	3.661	0.563
H14	-0.145	2.697	1.518
H15	-1.112	-3.661	0.563
H16	0.145	-2.697	1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5364	1.4976	2.5150	2.5102	3.5572	1.0984	1.0960	2.1591	2.1607	2.2091	2.8668	3.5005	2.7696	4.4437	3.8504
C2	1.5364		2.5150	1.4976	3.5572	2.5102	2.1591	2.1607	1.0984	1.0960	2.8668	2.2091	4.4437	3.8504	3.5005	2.7696
C3	1.4976	2.5150		3.8434	1.3374	4.8471	2.1374	2.1355	2.7194	2.7625	1.0905	4.2426	2.1202	2.1175	5.8159	4.9452
C4	2.5150	1.4976	3.8434		4.8471	1.3374	2.7194	2.7625	2.1374	2.1355	4.2426	1.0905	5.8159	4.9452	2.1202	2.1175
C5	2.5102	3.5572	1.3374	4.8471		5.6567	3.2267	2.6307	3.9156	3.4906	2.0973	5.3597	1.0849	1.0864	6.6408	5.5675
C6	3.5572	2.5102	4.8471	1.3374	5.6567		3.9156	3.4906	3.2267	2.6307	5.3597	2.0973	6.6408	5.5675	1.0849	1.0864
H7	1.0984	2.1591	2.1374	2.7194	3.2267	3.9156		1.7624	2.5185	3.0619	2.5550	2.6280	4.1407	3.5371	4.6289	4.4588
H8	1.0960	2.1607	2.1355	2.7625	2.6307	3.4906	1.7624		3.0619	2.4903	3.0934	3.2071	3.7132	2.4330	4.3109	3.6806
H9	2.1591	1.0984	2.7194	2.1374	3.9156	3.2267	2.5185	3.0619		1.7624	2.6280	2.5550	4.6289	4.4588	4.1407	3.5371
H10	2.1607	1.0960	2.7625	2.1355	3.4906	2.6307	3.0619	2.4903	1.7624		3.2071	3.0934	4.3109	3.6806	3.7132	2.4330
H11	2.2091	2.8668	1.0905	4.2426	2.0973	5.3597	2.5550	3.0934	2.6280	3.2071		4.5299	2.4407	3.0759	6.3235	5.5186
H12	2.8668	2.2091	4.2426	1.0905	5.3597	2.0973	2.6280	3.2071	2.5550	3.0934	4.5299		6.3235	5.5186	2.4407	3.0759
H13	3.5005	4.4437	2.1202	5.8159	1.0849	6.6408	4.1407	3.7132	4.6289	4.3109	2.4407	6.3235		1.8489	7.6512	6.5007
H14	2.7696	3.8504	2.1175	4.9452	1.0864	5.5675	3.5371	2.4330	4.4588	3.6806	3.0759	5.5186	1.8489		6.5007	5.4011
H15	4.4437	3.5005	5.8159	2.1202	6.6408	1.0849	4.6289	4.3109	4.1407	3.7132	6.3235	2.4407	7.6512	6.5007		1.8489
H16	3.8504	2.7696	4.9452	2.1175	5.5675	1.0864	4.4588	3.6806	3.5371	2.4330	5.5186	3.0759	6.5007	5.4011	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.428	C1	C2	H9	108.881
C1	C2	H10	109.457	C1	C3	C5	125.275
C1	C3	H11	115.792	C2	C1	C3	112.428
C2	C1	H7	108.881	C2	C1	H8	109.457
C2	C4	C6	125.275	C2	C4	H12	115.792
C3	C1	H7	109.175	C3	C1	H8	109.947
C3	C5	H13	121.691	C3	C5	H14	121.840
C4	C2	H9	109.175	C4	C2	H10	109.947
C4	C6	H15	121.691	C4	C6	H16	121.840
C5	C3	H11	118.931	C6	C4	H12	118.931
H7	C1	H8	106.787	H9	C2	H10	106.787
H13	C5	H14	116.468	H15	C6	H16	116.468

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

using model chemistry: G3

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: G3

States and conformations

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