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	hartrees
Energy at 0K	-233.367017
Energy at 298.15K	-233.376574
Nuclear repulsion energy	216.374741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3124	6.35
2	A	3068	3034	7.64
3	A	3060	3026	11.21
4	A	3051	3018	27.83
5	A	3040	3007	9.63
6	A	3032	2999	0.89
7	A	3011	2978	7.27
8	A	2954	2922	7.82
9	A	2952	2920	19.35
10	A	2921	2889	16.29
11	A	1728	1709	1.84
12	A	1683	1665	17.87
13	A	1413	1397	15.65
14	A	1397	1382	8.27
15	A	1380	1365	25.07
16	A	1368	1353	0.79
17	A	1341	1327	8.12
18	A	1313	1298	2.28
19	A	1272	1258	1.01
20	A	1269	1255	1.04
21	A	1248	1235	0.82
22	A	1170	1157	0.85
23	A	1104	1092	5.45
24	A	1101	1089	6.64
25	A	1019	1008	2.99
26	A	1016	1005	3.19
27	A	995	985	9.19
28	A	955	945	34.47
29	A	927	917	5.87
30	A	924	914	21.61
31	A	901	891	25.00
32	A	870	861	7.07
33	A	761	753	0.40
34	A	581	575	6.12
35	A	535	529	9.07
36	A	463	458	0.30
37	A	316	312	0.45
38	A	279	276	2.38
39	A	220	217	1.17
40	A	159	158	0.79
41	A	148	147	0.20
42	A	76	75	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.719	0.461	0.017
H2	2.981	1.210	-0.747
H3	2.621	0.976	0.983
H4	3.580	-0.224	0.081
C5	1.479	-0.259	-0.333
H6	1.472	-0.803	-1.288
C7	0.384	-0.301	0.414
H8	0.375	0.251	1.365
C9	-0.854	-1.027	0.065
H10	-0.701	-1.598	-0.870
H11	-1.069	-1.795	0.833
C12	-2.056	-0.164	-0.076
H13	-3.013	-0.689	-0.179
C14	-2.038	1.160	-0.086
H15	-2.953	1.743	-0.195
H16	-1.095	1.707	0.006

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1018	1.0994	1.1020	1.4752	2.2030	2.4873	2.7117	3.8700	4.0885	4.4833	4.8163	5.8488	4.8088	5.8189	4.0119
H2	1.1018		1.7823	1.7607	2.1411	2.5734	3.2209	3.4886	4.5133	4.6323	5.2850	5.2643	6.3131	5.0626	5.9838	4.1745
H3	1.0994	1.7823		1.7813	2.1359	3.1052	2.6375	2.3909	4.1145	4.5927	4.6171	4.9292	5.9885	4.7834	5.7487	3.9110
H4	1.1020	1.7607	1.7813		2.1413	2.5793	3.2139	3.4851	4.5059	4.5952	4.9647	5.6385	6.6141	5.7882	6.8284	5.0582
C5	1.4752	2.1411	2.1359	2.1413		1.0985	1.3267	2.0889	2.4884	2.6141	3.1961	3.5462	4.5153	3.8009	4.8658	3.2566
H6	2.2030	2.5734	3.1052	2.5793	1.0985		2.0816	3.0578	2.7000	2.3511	3.4556	3.7849	4.6211	4.1974	5.2211	3.8157
C7	2.4873	3.2209	2.6375	3.2139	1.3267	2.0816		1.0989	1.4772	2.1236	2.1261	2.4928	3.4702	2.8723	3.9606	2.5265
H8	2.7117	3.4886	2.3909	3.4851	2.0889	3.0578	1.0989		2.1981	3.0933	2.5598	2.8559	3.8396	2.9581	3.9665	2.4748
C9	3.8700	4.5133	4.1145	4.5059	2.4884	2.7000	1.4772	2.1981		1.1062	1.1072	1.4865	2.1988	2.4915	3.4854	2.7448
H10	4.0885	4.6323	4.5927	4.5952	2.6141	2.3511	2.1236	3.0933	1.1062		1.7533	2.1272	2.5787	3.1643	4.0861	3.4417
H11	4.4833	5.2850	4.6171	4.9647	3.1961	3.4556	2.1261	2.5598	1.1072	1.7533		2.1113	2.4543	3.2422	4.1377	3.5977
C12	4.8163	5.2643	4.9292	5.6385	3.5462	3.7849	2.4928	2.8559	1.4865	2.1272	2.1113		1.0960	1.3245	2.1111	2.1050
H13	5.8488	6.3131	5.9885	6.6141	4.5153	4.6211	3.4702	3.8396	2.1988	2.5787	2.4543	1.0960		2.0925	2.4330	3.0744
C14	4.8088	5.0626	4.7834	5.7882	3.8009	4.1974	2.8723	2.9581	2.4915	3.1643	3.2422	1.3245	2.0925		1.0907	1.0938
H15	5.8189	5.9838	5.7487	6.8284	4.8658	5.2211	3.9606	3.9665	3.4854	4.0861	4.1377	2.1111	2.4330	1.0907		1.8696
H16	4.0119	4.1745	3.9110	5.0582	3.2566	3.8157	2.5265	2.4748	2.7448	3.4417	3.5977	2.1050	3.0744	1.0938	1.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.972	C1	C5	C7	125.084
H2	C1	H3	108.134	H2	C1	H4	106.057
H2	C1	C5	111.549	H3	C1	H4	108.032
H3	C1	C5	111.279	H4	C1	C5	111.557
C5	C7	H8	118.605	C5	C7	C9	125.025
H6	C5	C7	117.944	C7	C9	H10	109.737
C7	C9	H11	109.877	C7	C9	C12	114.512
H8	C7	C9	116.366	C9	C12	H13	115.910
C9	C12	C14	124.740	H10	C9	H11	104.775
H10	C9	C12	109.388	H11	C9	C12	108.090
C12	C14	H15	121.576	C12	C14	H16	120.720
H13	C12	C14	119.350	H15	C14	H16	117.701

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

using model chemistry: LSDA/cc-pVTZ

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	-0.320
2	H	0.118
3	H	0.106
4	H	0.118
5	C	-0.118
6	H	0.111
7	C	-0.161
8	H	0.129
9	C	-0.163
10	H	0.108
11	H	0.117
12	C	-0.103
13	H	0.123
14	C	-0.295
15	H	0.117
16	H	0.113

	x	y	z	Total
	0.403	-0.351	-0.049	0.536
CHELPG
AIM
ESP

	x	y	z
x	14.015	0.279	-0.662
y	0.279	10.873	0.275
z	-0.662	0.275	8.422

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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