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	hartrees
Energy at 0K	-234.593574
Energy at 298.15K	-234.603061
Nuclear repulsion energy	211.096182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3054	51.54
2	A'	3178	3046	6.34
3	A'	3165	3033	6.46
4	A'	3161	3029	21.86
5	A'	3153	3022	2.47
6	A'	3138	3007	6.58
7	A'	3043	2916	32.40
8	A'	3038	2911	42.74
9	A'	1748	1675	4.85
10	A'	1703	1632	5.33
11	A'	1473	1412	12.49
12	A'	1464	1403	17.76
13	A'	1436	1376	4.08
14	A'	1394	1336	3.11
15	A'	1386	1328	3.87
16	A'	1329	1274	1.12
17	A'	1301	1246	1.57
18	A'	1268	1215	0.78
19	A'	1184	1134	0.04
20	A'	1117	1070	0.01
21	A'	1052	1008	0.71
22	A'	940	901	25.31
23	A'	933	895	15.39
24	A'	601	576	5.52
25	A'	467	448	0.28
26	A'	317	304	2.30
27	A'	150	144	0.54
28	A"	3100	2971	16.93
29	A"	3098	2969	16.01
30	A"	1453	1392	12.15
31	A"	1452	1392	1.36
32	A"	1052	1008	0.40
33	A"	1043	999	1.69
34	A"	1023	980	22.73
35	A"	981	940	15.39
36	A"	853	817	13.01
37	A"	724	694	18.49
38	A"	446	427	3.84
39	A"	219	210	0.00
40	A"	203	195	1.21
41	A"	126	121	0.18
42	A"	102	97	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	2.962	0.000
H2	1.361	2.758	0.000
H3	0.050	3.578	0.881
H4	0.050	3.578	-0.881
C5	1.047	-2.489	0.000
H6	1.771	-1.668	0.000
H7	1.247	-3.116	-0.881
H8	1.247	-3.116	0.881
C9	-0.371	-2.018	0.000
H10	-1.127	-2.807	0.000
C11	-0.811	-0.746	0.000
H12	-1.892	-0.585	0.000
C13	0.000	0.459	0.000
H14	1.087	0.349	0.000
C15	-0.514	1.701	0.000
H16	-1.603	1.812	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0967	1.1001	1.1001	5.5045	4.8630	6.2170	6.2170	5.0227	5.9388	3.8661	4.1613	2.5186	2.7342	1.4921	2.2091
H2	1.0967		1.7797	1.7797	5.2562	4.4444	5.9407	5.9407	5.0798	6.0954	4.1221	4.6645	2.6709	2.4245	2.1521	3.1109
H3	1.1001	1.7797		1.7625	6.2112	5.5906	7.0249	6.8002	5.6803	6.5518	4.4959	4.6777	3.2409	3.5042	2.1489	2.5743
H4	1.1001	1.7797	1.7625		6.2112	5.5906	6.8002	7.0249	5.6803	6.5518	4.4959	4.6777	3.2409	3.5042	2.1489	2.5743
C5	5.5045	5.2562	6.2112	6.2112		1.0947	1.0999	1.0999	1.4944	2.1973	2.5478	3.5020	3.1290	2.8381	4.4713	5.0519
H6	4.8630	4.4444	5.5906	5.5906	1.0947		1.7745	1.7745	2.1703	3.1137	2.7414	3.8196	2.7679	2.1293	4.0704	4.8467
H7	6.2170	5.9407	7.0249	6.8002	1.0999	1.7745		1.7625	2.1451	2.5513	3.2604	4.1276	3.8881	3.5788	5.2040	5.7607
H8	6.2170	5.9407	6.8002	7.0249	1.0999	1.7745	1.7625		2.1451	2.5513	3.2604	4.1276	3.8881	3.5788	5.2040	5.7607
C9	5.0227	5.0798	5.6803	5.6803	1.4944	2.1703	2.1451	2.1451		1.0928	1.3458	2.0895	2.5049	2.7797	3.7214	4.0230
H10	5.9388	6.0954	6.5518	6.5518	2.1973	3.1137	2.5513	2.5513	1.0928		2.0850	2.3496	3.4553	3.8549	4.5492	4.6432
C11	3.8661	4.1221	4.4959	4.4959	2.5478	2.7414	3.2604	3.2604	1.3458	2.0850		1.0931	1.4528	2.1911	2.4648	2.6777
H12	4.1613	4.6645	4.6777	4.6777	3.5020	3.8196	4.1276	4.1276	2.0895	2.3496	1.0931		2.1614	3.1223	2.6694	2.4146
C13	2.5186	2.6709	3.2409	3.2409	3.1290	2.7679	3.8881	3.8881	2.5049	3.4553	1.4528	2.1614		1.0927	1.3436	2.0972
H14	2.7342	2.4245	3.5042	3.5042	2.8381	2.1293	3.5788	3.5788	2.7797	3.8549	2.1911	3.1223	1.0927		2.0956	3.0622
C15	1.4921	2.1521	2.1489	2.1489	4.4713	4.0704	5.2040	5.2040	3.7214	4.5492	2.4648	2.6694	1.3436	2.0956		1.0946
H16	2.2091	3.1109	2.5743	2.5743	5.0519	4.8467	5.7607	5.7607	4.0230	4.6432	2.6777	2.4146	2.0972	3.0622	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.213	C1	C15	H16	116.471
H2	C1	H3	108.216	H2	C1	H4	108.216
H2	C1	C15	111.557	H3	C1	H4	106.469
H3	C1	C15	111.092	H4	C1	C15	111.092
C5	C9	H10	115.394	C5	C9	C11	127.463
H6	C5	H7	107.913	H6	C5	H8	107.913
H6	C5	C9	113.000	H7	C5	H8	106.490
H7	C5	C9	110.629	H8	C5	C9	110.629
C9	C11	H12	117.532	C9	C11	C13	126.990
H10	C9	C11	117.143	C11	C13	H14	118.113
C11	C13	C15	123.580	H12	C11	C13	115.478
C13	C15	H16	118.316	H14	C13	C15	118.307

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

using model chemistry: mPW1PW91/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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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	-0.038
2	H	-0.249
3	H	0.040
4	H	0.040
5	C	0.083
6	H	-0.281
7	H	0.048
8	H	0.048
9	C	-0.094
10	H	-0.608
11	C	1.134
12	H	-0.715
13	C	1.936
14	H	-0.745
15	C	0.055
16	H	-0.652

	x	y	z	Total
	0.289	0.190	0.000	0.346
CHELPG
AIM
ESP

	x	y	z
x	10.456	-1.191	0.000
y	-1.191	19.368	0.000
z	0.000	0.000	8.247

<r²>	259.910
(<r²>)^1/2	16.122

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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