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	hartrees
Energy at 0K	-234.368618
Energy at 298.15K
HF Energy	-234.079953
Nuclear repulsion energy	211.578080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3132	6.81
2	A	3162	3043	0.41
3	A	3153	3034	34.93
4	A	3103	2986	24.80
5	A	3030	2916	6.74
6	A	1698	1634	5.97
7	A	1471	1416	4.88
8	A	1447	1392	1.29
9	A	1354	1303	0.15
10	A	1319	1270	0.77
11	A	1240	1193	0.00
12	A	1086	1045	0.02
13	A	1044	1005	2.11
14	A	1015	977	9.55
15	A	954	918	2.24
16	A	945	910	16.06
17	A	780	751	0.22
18	A	632	608	7.19
19	A	414	399	0.03
20	A	349	336	0.07
21	A	93	89	0.04
22	A	74	71	0.04
23	B	3255	3132	23.86
24	B	3162	3043	9.21
25	B	3153	3034	9.80
26	B	3084	2968	4.94
27	B	3035	2920	38.56
28	B	1702	1638	24.13
29	B	1482	1426	7.75
30	B	1451	1396	0.02
31	B	1325	1275	0.49
32	B	1302	1253	0.18
33	B	1257	1210	3.19
34	B	1179	1134	1.22
35	B	1018	980	28.31
36	B	959	923	2.78
37	B	947	911	62.85
38	B	938	903	1.94
39	B	660	635	20.69
40	B	435	419	2.03
41	B	217	209	0.22
42	B	108	104	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.645	-0.301
C2	0.424	-0.645	-0.301
C3	0.424	1.885	-0.342
C4	-0.424	-1.885	-0.342
C5	0.451	2.831	0.608
C6	-0.451	-2.831	0.608
H7	-1.090	0.626	-1.180
H8	-1.068	0.659	0.590
H9	1.090	-0.626	-1.180
H10	1.068	-0.659	0.590
H11	1.074	1.997	-1.217
H12	-1.074	-1.997	-1.217
H13	1.098	3.705	0.523
H14	-0.177	2.761	1.498
H15	-1.098	-3.705	0.523
H16	0.177	-2.761	1.498

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5440	1.5029	2.5298	2.5247	3.5934	1.1027	1.0997	2.1635	2.1728	2.2159	2.8704	3.5153	2.7882	4.4778	3.8982
C2	1.5440		2.5298	1.5029	3.5934	2.5247	2.1635	2.1728	1.1027	1.0997	2.8704	2.2159	4.4778	3.8982	3.5153	2.7882
C3	1.5029	2.5298		3.8635	1.3414	4.8898	2.1399	2.1443	2.7293	2.7843	1.0952	4.2516	2.1246	2.1245	5.8569	5.0024
C4	2.5298	1.5029	3.8635		4.8898	1.3414	2.7293	2.7843	2.1399	2.1443	4.2516	1.0952	5.8569	5.0024	2.1246	2.1245
C5	2.5247	3.5934	1.3414	4.8898		5.7344	3.2305	2.6510	3.9446	3.5444	2.1006	5.3822	1.0896	1.0916	6.7176	5.6691
C6	3.5934	2.5247	4.8898	1.3414	5.7344		3.9446	3.5444	3.2305	2.6510	5.3822	2.1006	6.7176	5.6691	1.0896	1.0916
H7	1.1027	2.1635	2.1399	2.7293	3.2305	3.9446		1.7712	2.5137	3.0727	2.5616	2.6234	4.1429	3.5442	4.6536	4.4997
H8	1.0997	2.1728	2.1443	2.7843	2.6510	3.5444	1.7712		3.0727	2.5092	3.1051	3.2123	3.7376	2.4564	4.3641	3.7504
H9	2.1635	1.1027	2.7293	2.1399	3.9446	3.2305	2.5137	3.0727		1.7712	2.6234	2.5616	4.6536	4.4997	4.1429	3.5442
H10	2.1728	1.0997	2.7843	2.1443	3.5444	2.6510	3.0727	2.5092	1.7712		3.2123	3.1051	4.3641	3.7504	3.7376	2.4564
H11	2.2159	2.8704	1.0952	4.2516	2.1006	5.3822	2.5616	3.1051	2.6234	3.2123		4.5348	2.4378	3.0846	6.3442	5.5504
H12	2.8704	2.2159	4.2516	1.0952	5.3822	2.1006	2.6234	3.2123	2.5616	3.1051	4.5348		6.3442	5.5504	2.4378	3.0846
H13	3.5153	4.4778	2.1246	5.8569	1.0896	6.7176	4.1429	3.7376	4.6536	4.3641	2.4378	6.3442		1.8616	7.7275	6.6028
H14	2.7882	3.8982	2.1245	5.0024	1.0916	5.6691	3.5442	2.4564	4.4997	3.7504	3.0846	5.5504	1.8616		6.6028	5.5327
H15	4.4778	3.5153	5.8569	2.1246	6.7176	1.0896	4.6536	4.3641	4.1429	3.7376	6.3442	2.4378	7.7275	6.6028		1.8616
H16	3.8982	2.7882	5.0024	2.1245	5.6691	1.0916	4.4997	3.7504	3.5442	2.4564	5.5504	3.0846	6.6028	5.5327	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.253	C1	C2	H9	108.509
C1	C2	H10	109.400	C1	C3	C5	125.060
C1	C3	H11	116.177	C2	C1	C3	112.253
C2	C1	H7	108.509	C2	C1	H8	109.400
C2	C4	C6	125.060	C2	C4	H12	116.177
C3	C1	H7	109.470	C3	C1	H8	109.989
C3	C5	H13	121.497	C3	C5	H14	121.322
C4	C2	H9	109.470	C4	C2	H10	109.989
C4	C6	H15	121.497	C4	C6	H16	121.322
C5	C3	H11	118.756	C6	C4	H12	118.756
H7	C1	H8	107.072	H9	C2	H10	107.072
H13	C5	H14	117.181	H15	C6	H16	117.181

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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