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	hartrees
Energy at 0K	-233.337820
Energy at 298.15K	-233.347544
Nuclear repulsion energy	217.256403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3125	16.87
2	A	3162	3051	24.49
3	A	3161	3050	21.45
4	A	3145	3034	24.31
5	A	3141	3031	12.74
6	A	3128	3018	1.26
7	A	3077	2969	19.65
8	A	3067	2959	14.27
9	A	3038	2932	19.79
10	A	3022	2916	22.37
11	A	1733	1672	0.64
12	A	1718	1657	9.98
13	A	1560	1505	10.22
14	A	1555	1501	7.64
15	A	1533	1479	8.41
16	A	1496	1444	1.86
17	A	1468	1416	7.54
18	A	1463	1411	4.20
19	A	1374	1326	2.59
20	A	1353	1305	1.20
21	A	1333	1287	0.75
22	A	1279	1234	2.58
23	A	1150	1110	1.07
24	A	1127	1088	9.62
25	A	1104	1065	0.06
26	A	1050	1013	12.82
27	A	1034	997	0.23
28	A	1016	980	2.18
29	A	980	945	40.24
30	A	957	924	8.82
31	A	913	881	5.85
32	A	878	847	4.89
33	A	738	712	33.09
34	A	621	599	9.95
35	A	577	557	3.40
36	A	536	517	15.09
37	A	401	387	0.24
38	A	299	289	0.05
39	A	213	205	0.07
40	A	140	135	0.45
41	A	124	120	0.04
42	A	40	39	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	-0.203	-0.760
H2	-3.251	0.293	-0.641
H3	-1.700	0.350	-1.504
H4	-2.475	-1.207	-1.158
C5	-1.565	-0.295	0.569
H6	-2.106	-0.845	1.338
C7	-0.374	0.219	0.887
H8	0.009	0.054	1.893
C9	0.549	1.016	-0.007
H10	0.051	1.280	-0.949
H11	0.792	1.968	0.490
C12	1.856	0.302	-0.328
H13	2.629	0.932	-0.763
C14	2.092	-0.993	-0.130
H15	3.044	-1.444	-0.390
H16	1.336	-1.648	0.293

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0982	1.0926	1.0980	1.5106	2.2002	2.5531	3.5121	3.1695	2.7679	3.9628	4.1872	5.0376	4.4853	5.4775	4.0321
H2	1.0982		1.7753	1.7667	2.1564	2.5533	3.2584	4.1355	3.9192	3.4595	4.5197	5.1160	5.9162	5.5188	6.5348	5.0672
H3	1.0926	1.7753		1.7733	2.1748	3.1092	2.7373	3.8140	2.7824	2.0591	3.5785	3.7457	4.4312	4.2510	5.1930	4.0542
H4	1.0980	1.7667	1.7733		2.1548	2.5493	3.2610	4.1319	3.9258	3.5513	4.8449	4.6607	5.5490	4.6860	5.5772	4.1017
C5	1.5106	2.1564	2.1748	2.1548		1.0893	1.3361	2.0865	2.5533	2.7194	3.2685	3.5864	4.5689	3.7879	4.8459	3.2128
H6	2.2002	2.5533	3.1092	2.5493	1.0893		2.0825	2.3645	3.5100	3.7943	4.1266	4.4481	5.4771	4.4497	5.4653	3.6860
C7	2.5531	3.2584	2.7373	3.2610	1.3361	2.0825		1.0888	1.5117	2.1624	2.1388	2.5401	3.5000	2.9294	4.0094	2.6000
H8	3.5121	4.1355	3.8140	4.1319	2.0865	2.3645	1.0888		2.1969	3.0951	2.4983	2.8987	3.8329	3.0865	4.0824	2.6866
C9	3.1695	3.9192	2.7824	3.9258	2.5533	3.5100	1.5117	2.1969		1.0975	1.1010	1.5236	2.2154	2.5363	3.5249	2.7936
H10	2.7679	3.4595	2.0591	3.5513	2.7194	3.7943	2.1624	3.0951	1.0975		1.7586	2.1451	2.6089	3.1630	4.0858	3.4301
H11	3.9628	4.5197	3.5785	4.8449	3.2685	4.1266	2.1388	2.4983	1.1010	1.7586		2.1391	2.4532	3.2923	4.1814	3.6611
C12	4.1872	5.1160	3.7457	4.6607	3.5864	4.4481	2.5401	2.8987	1.5236	2.1451	2.1391		1.0890	1.3309	2.1126	2.1105
H13	5.0376	5.9162	4.4312	5.5490	4.5689	5.4771	3.5000	3.8329	2.2154	2.6089	2.4532	1.0890		2.0969	2.4409	3.0729
C14	4.4853	5.5188	4.2510	4.6860	3.7879	4.4497	2.9294	3.0865	2.5363	3.1630	3.2923	1.3309	2.0969		1.0852	1.0853
H15	5.4775	6.5348	5.1930	5.5772	4.8459	5.4653	4.0094	4.0824	3.5249	4.0858	4.1814	2.1126	2.4409	1.0852		1.8504
H16	4.0321	5.0672	4.0542	4.1017	3.2128	3.6860	2.6000	2.6866	2.7936	3.4301	3.6611	2.1105	3.0729	1.0853	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.650	C1	C5	C7	127.382
H2	C1	H3	108.258	H2	C1	H4	107.108
H2	C1	C5	110.501	H3	C1	H4	108.089
H3	C1	C5	112.322	H4	C1	C5	110.383
C5	C7	H8	118.375	C5	C7	C9	127.307
H6	C5	C7	117.968	C7	C9	H10	110.945
C7	C9	H11	108.875	C7	C9	C12	113.616
H8	C7	C9	114.314	C9	C12	H13	114.969
C9	C12	C14	125.241	H10	C9	H11	106.247
H10	C9	C12	108.761	H11	C9	C12	108.098
C12	C14	H15	121.621	C12	C14	H16	121.399
H13	C12	C14	119.786	H15	C14	H16	116.979

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.610	-0.217
2	H	0.201	0.074
3	H	0.201	0.094
4	H	0.204	0.084
5	C	-0.165	-0.060
6	H	0.179	0.101
7	C	-0.148	-0.349
8	H	0.184	0.164
9	C	-0.490	0.120
10	H	0.212	0.040
11	H	0.209	0.039
12	C	-0.148	-0.139
13	H	0.180	0.111
14	C	-0.378	-0.401
15	H	0.179	0.168
16	H	0.190	0.170

	x	y	z	Total
	-0.341	0.225	-0.181	0.446
CHELPG
AIM
ESP	-0.334	0.239	-0.197	0.456

	x	y	z
x	10.906	0.535	0.185
y	0.535	8.448	-0.537
z	0.185	-0.537	6.495

<r²>	211.051
(<r²>)^1/2	14.528

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)