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	hartrees
Energy at 0K	-234.585042
Energy at 298.15K	-234.594492
Nuclear repulsion energy	211.285224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3039	78.50
2	A'	3149	3031	5.91
3	A'	3135	3018	13.91
4	A'	3130	3013	23.54
5	A'	3122	3006	1.53
6	A'	3108	2992	8.19
7	A'	3026	2913	35.69
8	A'	3020	2908	48.53
9	A'	1737	1673	3.55
10	A'	1694	1631	5.09
11	A'	1506	1449	11.94
12	A'	1500	1444	20.23
13	A'	1449	1394	5.74
14	A'	1421	1368	2.89
15	A'	1415	1362	4.86
16	A'	1341	1291	1.20
17	A'	1316	1267	1.56
18	A'	1280	1232	0.90
19	A'	1187	1142	0.17
20	A'	1112	1071	0.12
21	A'	1058	1019	0.31
22	A'	940	905	31.33
23	A'	933	898	7.01
24	A'	601	579	5.67
25	A'	466	449	0.25
26	A'	317	305	2.09
27	A'	150	144	0.54
28	A"	3071	2956	25.87
29	A"	3068	2954	24.24
30	A"	1494	1439	10.27
31	A"	1491	1435	7.85
32	A"	1064	1024	0.00
33	A"	1058	1019	1.67
34	A"	1020	982	21.86
35	A"	973	936	18.93
36	A"	845	813	13.59
37	A"	724	697	20.24
38	A"	444	428	5.11
39	A"	211	203	0.01
40	A"	200	193	1.31
41	A"	127	122	0.00
42	A"	106	102	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	2.963	0.000
H2	1.361	2.766	0.000
H3	0.056	3.580	0.878
H4	0.056	3.580	-0.878
C5	1.040	-2.498	0.000
H6	1.774	-1.691	0.000
H7	1.237	-3.126	-0.877
H8	1.237	-3.126	0.877
C9	-0.373	-2.013	0.000
H10	-1.130	-2.797	0.000
C11	-0.807	-0.743	0.000
H12	-1.885	-0.582	0.000
C13	0.000	0.462	0.000
H14	1.084	0.352	0.000
C15	-0.511	1.701	0.000
H16	-1.596	1.815	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0931	1.0967	1.0967	5.5135	4.8864	6.2251	6.2251	5.0201	5.9315	3.8642	4.1572	2.5172	2.7309	1.4924	2.2043
H2	1.0931		1.7704	1.7704	5.2738	4.4758	5.9578	5.9578	5.0841	6.0949	4.1246	4.6631	2.6753	2.4301	2.1532	3.1059
H3	1.0967	1.7704		1.7554	6.2193	5.6124	7.0312	6.8086	5.6777	6.5450	4.4947	4.6754	3.2390	3.4994	2.1495	2.5718
H4	1.0967	1.7704	1.7554		6.2193	5.6124	6.8086	7.0312	5.6777	6.5450	4.4947	4.6754	3.2390	3.4994	2.1495	2.5718
C5	5.5135	5.2738	6.2193	6.2193		1.0911	1.0965	1.0965	1.4946	2.1912	2.5484	3.4972	3.1381	2.8502	4.4768	5.0552
H6	4.8864	4.4758	5.6124	5.6124	1.0911		1.7654	1.7654	2.1717	3.1080	2.7499	3.8237	2.7899	2.1560	4.0899	4.8631
H7	6.2251	5.9578	7.0312	6.8086	1.0965	1.7654		1.7548	2.1453	2.5466	3.2600	4.1220	3.8955	3.5896	5.2082	5.7628
H8	6.2251	5.9578	6.8086	7.0312	1.0965	1.7654	1.7548		2.1453	2.5466	3.2600	4.1220	3.8955	3.5896	5.2082	5.7628
C9	5.0201	5.0841	5.6777	5.6777	1.4946	2.1717	2.1453	2.1453		1.0894	1.3423	2.0818	2.5037	2.7778	3.7171	4.0189
H10	5.9315	6.0949	6.5450	6.5450	2.1912	3.1080	2.5466	2.5466	1.0894		2.0789	2.3397	3.4496	3.8489	4.5404	4.6353
C11	3.8642	4.1246	4.4947	4.4947	2.5484	2.7499	3.2600	3.2600	1.3423	2.0789		1.0900	1.4508	2.1849	2.4622	2.6770
H12	4.1572	4.6631	4.6754	4.6754	3.4972	3.8237	4.1220	4.1220	2.0818	2.3397	1.0900		2.1552	3.1122	2.6651	2.4146
C13	2.5172	2.6753	3.2390	3.2390	3.1381	2.7899	3.8955	3.8955	2.5037	3.4496	1.4508	2.1552		1.0892	1.3401	2.0922
H14	2.7309	2.4301	3.4994	3.4994	2.8502	2.1560	3.5896	3.5896	2.7778	3.8489	2.1849	3.1122	1.0892		2.0890	3.0533
C15	1.4924	2.1532	2.1495	2.1495	4.4768	4.0899	5.2082	5.2082	3.7171	4.5404	2.4622	2.6651	1.3401	2.0890		1.0912
H16	2.2043	3.1059	2.5718	2.5718	5.0552	4.8631	5.7628	5.7628	4.0189	4.6353	2.6770	2.4146	2.0922	3.0533	1.0912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.336	C1	C15	H16	116.265
H2	C1	H3	107.892	H2	C1	H4	107.892
H2	C1	C15	111.845	H3	C1	H4	106.315
H3	C1	C15	111.324	H4	C1	C15	111.324
C5	C9	H10	115.089	C5	C9	C11	127.787
H6	C5	H7	107.610	H6	C5	H8	107.610
H6	C5	C9	113.334	H7	C5	H8	106.289
H7	C5	C9	110.838	H8	C5	C9	110.838
C9	C11	H12	117.350	C9	C11	C13	127.335
H10	C9	C11	117.124	C11	C13	H14	117.974
C11	C13	C15	123.781	H12	C11	C13	115.315
C13	C15	H16	118.399	H14	C13	C15	118.245

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.687
2	H	0.225
3	H	0.230
4	H	0.230
5	C	-0.685
6	H	0.227
7	H	0.231
8	H	0.231
9	C	-0.199
10	H	0.198
11	C	-0.199
12	H	0.192
13	C	-0.204
14	H	0.200
15	C	-0.186
16	H	0.196

	x	y	z	Total
	0.235	0.153	0.000	0.280
CHELPG
AIM
ESP

<r²>	259.928
(<r²>)^1/2	16.122

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)