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	hartrees
Energy at 0K	-233.066385
Energy at 298.15K	-233.076421
Nuclear repulsion energy	215.131476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3362	3055	20.70
2	A	3289	2988	8.11
3	A	3271	2972	41.16
4	A	3269	2970	29.32
5	A	3264	2966	5.80
6	A	3223	2928	17.80
7	A	3190	2899	30.13
8	A	3169	2879	17.93
9	A	3149	2861	43.37
10	A	3134	2848	36.05
11	A	1877	1706	1.22
12	A	1834	1666	21.65
13	A	1610	1463	10.96
14	A	1598	1452	5.47
15	A	1593	1448	9.24
16	A	1566	1423	4.15
17	A	1539	1398	3.40
18	A	1497	1360	2.93
19	A	1444	1312	1.92
20	A	1432	1301	2.08
21	A	1429	1298	3.79
22	A	1327	1205	1.98
23	A	1227	1114	4.96
24	A	1187	1079	6.54
25	A	1174	1067	5.58
26	A	1139	1034	10.50
27	A	1112	1010	12.33
28	A	1106	1005	25.23
29	A	1072	974	57.67
30	A	1037	943	3.17
31	A	972	883	1.04
32	A	966	878	2.66
33	A	856	778	0.49
34	A	644	585	6.14
35	A	595	541	7.64
36	A	495	449	0.45
37	A	339	308	0.21
38	A	303	275	1.98
39	A	228	207	0.81
40	A	167	152	0.55
41	A	140	127	0.09
42	A	83	75	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.770	0.472	0.018
H2	3.009	1.229	-0.723
H3	2.695	0.955	0.984
H4	3.607	-0.219	0.048
C5	1.500	-0.242	-0.339
H6	1.494	-0.749	-1.291
C7	0.421	-0.292	0.413
H8	0.420	0.217	1.364
C9	-0.840	-1.028	0.060
H10	-0.699	-1.577	-0.866
H11	-1.036	-1.779	0.822
C12	-2.077	-0.175	-0.069
H13	-2.996	-0.730	-0.168
C14	-2.134	1.140	-0.081
H15	-3.073	1.650	-0.185
H16	-1.256	1.752	0.005

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0853	1.0826	1.0853	1.5003	2.1979	2.5018	2.7204	3.9091	4.1252	4.4943	4.8911	5.8927	4.9504	5.9644	4.2252
H2	1.0853		1.7565	1.7455	2.1420	2.5547	3.2095	3.4758	4.5294	4.6523	5.2719	5.3166	6.3403	5.1836	6.1205	4.3586
H3	1.0826	1.7565		1.7560	2.1475	3.0855	2.6561	2.4224	4.1569	4.6214	4.6284	5.0163	6.0460	4.9488	5.9266	4.1483
H4	1.0853	1.7455	1.7560		2.1423	2.5567	3.2075	3.4751	4.5194	4.6069	4.9584	5.6854	6.6256	5.9007	6.9404	5.2475
C5	1.5003	2.1420	2.1475	2.1423		1.0787	1.3159	2.0677	2.4999	2.6261	3.1842	3.5879	4.5251	3.8963	4.9515	3.4196
H6	2.1979	2.5547	3.0855	2.5567	1.0787		2.0652	3.0225	2.7115	2.3833	3.4542	3.8184	4.6284	4.2658	5.2766	3.9374
C7	2.5018	3.2095	2.6561	3.2075	1.3159	2.0652		1.0784	1.5013	2.1310	2.1212	2.5469	3.4930	2.9702	4.0421	2.6757
H8	2.7204	3.4758	2.4224	3.4751	2.0677	3.0225	1.0784		2.1985	3.0727	2.5285	2.9055	3.8611	3.0760	4.0810	2.6483
C9	3.9091	4.5294	4.1569	4.5194	2.4999	2.7115	1.5013	2.1985		1.0860	1.0882	1.5085	2.1882	2.5284	3.4955	2.8115
H10	4.1252	4.6523	4.6214	4.6069	2.6261	2.3833	2.1310	3.0727	1.0860		1.7336	2.1213	2.5449	3.1711	4.0638	3.4864
H11	4.4943	5.2719	4.6284	4.9584	3.1842	3.4542	2.1212	2.5285	1.0882	1.7336		2.1101	2.4333	3.2467	4.1138	3.6312
C12	4.8911	5.3166	5.0163	5.6854	3.5879	3.8184	2.5469	2.9055	1.5085	2.1213	2.1101		1.0778	1.3159	2.0823	2.0961
H13	5.8927	6.3403	6.0460	6.6256	4.5251	4.6284	3.4930	3.8611	2.1882	2.5449	2.4333	1.0778		2.0609	2.3818	3.0363
C14	4.9504	5.1836	4.9488	5.9007	3.8963	4.2658	2.9702	3.0760	2.5284	3.1711	3.2467	1.3159	2.0609		1.0739	1.0738
H15	5.9644	6.1205	5.9266	6.9404	4.9515	5.2766	4.0421	4.0810	3.4955	4.0638	4.1138	2.0823	2.3818	1.0739		1.8297
H16	4.2252	4.3586	4.1483	5.2475	3.4196	3.9374	2.6757	2.6483	2.8115	3.4864	3.6312	2.0961	3.0363	1.0738	1.8297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.948	C1	C5	C7	125.210
H2	C1	H3	108.233	H2	C1	H4	107.055
H2	C1	C5	110.856	H3	C1	H4	108.189
H3	C1	C5	111.469	H4	C1	C5	110.877
C5	C7	H8	119.109	C5	C7	C9	124.950
H6	C5	C7	118.842	C7	C9	H10	109.857
C7	C9	H11	108.958	C7	C9	C12	115.601
H8	C7	C9	115.938	C9	C12	H13	114.550
C9	C12	C14	126.935	H10	C9	H11	105.750
H10	C9	C12	108.600	H11	C9	C12	107.606
C12	C14	H15	120.885	C12	C14	H16	122.273
H13	C12	C14	118.513	H15	C14	H16	116.842

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.345
2	H	0.133
3	H	0.113
4	H	0.131
5	C	-0.314
6	H	0.097
7	C	0.218
8	H	0.111
9	C	-0.216
10	H	0.113
11	H	0.134
12	C	-0.152
13	H	0.104
14	C	-0.386
15	H	0.130
16	H	0.128

	x	y	z	Total
	0.320	-0.301	-0.059	0.443
CHELPG
AIM
ESP

	x	y	z
x	12.993	0.024	-0.779
y	0.024	10.616	0.054
z	-0.779	0.054	8.773

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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