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	hartrees
Energy at 0K	-233.195022
Energy at 298.15K	-233.204726
Nuclear repulsion energy	215.283528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3117	16.33
2	A	3178	3041	10.92
3	A	3169	3031	36.58
4	A	3165	3028	16.76
5	A	3159	3022	1.22
6	A	3136	3001	6.38
7	A	3106	2972	17.30
8	A	3072	2939	11.53
9	A	3052	2920	22.85
10	A	3038	2906	21.03
11	A	1758	1682	0.70
12	A	1728	1654	8.99
13	A	1551	1484	11.96
14	A	1543	1477	9.34
15	A	1519	1453	15.37
16	A	1488	1423	2.21
17	A	1457	1394	6.98
18	A	1385	1325	1.17
19	A	1369	1310	0.56
20	A	1360	1301	3.13
21	A	1345	1286	0.38
22	A	1263	1208	1.05
23	A	1156	1106	5.42
24	A	1131	1082	3.77
25	A	1103	1056	0.52
26	A	1059	1013	4.45
27	A	1048	1003	9.72
28	A	1021	977	40.39
29	A	995	952	36.33
30	A	974	932	26.50
31	A	922	882	1.57
32	A	907	868	3.82
33	A	799	764	0.58
34	A	619	592	7.23
35	A	555	531	10.16
36	A	474	454	0.29
37	A	328	314	0.74
38	A	286	274	1.86
39	A	205	196	1.78
40	A	157	150	0.55
41	A	133	128	0.05
42	A	74	71	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	2.728	0.460	0.037
H2	2.950	1.288	-0.646
H3	2.653	0.861	1.052
H4	3.580	-0.229	0.001
C5	1.456	-0.237	-0.360
H6	1.432	-0.663	-1.362
C7	0.389	-0.365	0.424
H8	0.399	0.067	1.424
C9	-0.882	-1.063	0.025
H10	-0.745	-1.557	-0.946
H11	-1.110	-1.856	0.752
C12	-2.073	-0.129	-0.056
H13	-3.045	-0.612	-0.116
C14	-1.988	1.197	-0.070
H15	-2.870	1.823	-0.138
H16	-1.027	1.698	-0.023

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0961	1.0934	1.0963	1.5035	2.2128	2.5100	2.7391	3.9177	4.1349	4.5388	4.8373	5.8734	4.7745	5.7644	3.9544
H2	1.0961		1.7758	1.7652	2.1539	2.5734	3.2304	3.5050	4.5452	4.6732	5.3215	5.2519	6.3112	4.9728	5.8672	4.0468
H3	1.0934	1.7758		1.7752	2.1517	3.1042	2.6494	2.4185	4.1528	4.6242	4.6503	4.9533	5.9997	4.7864	5.7311	3.9242
H4	1.0963	1.7652	1.7752		2.1537	2.5799	3.2215	3.4974	4.5387	4.6222	5.0201	5.6534	6.6366	5.7480	6.7700	4.9939
C5	1.5035	2.1539	2.1517	2.1537		1.0888	1.3306	2.0961	2.5093	2.6330	3.2312	3.5437	4.5234	3.7425	4.7974	3.1667
H6	2.2128	2.5734	3.1042	2.5799	1.0888		2.0899	3.0596	2.7274	2.3903	3.5144	3.7781	4.6474	4.1022	5.1178	3.6629
C7	2.5100	3.2304	2.6494	3.2215	1.3306	2.0899		1.0888	1.5038	2.1417	2.1394	2.5191	3.4850	2.8867	3.9654	2.5418
H8	2.7391	3.5050	2.4185	3.4974	2.0961	3.0596	1.0888		2.2072	3.0924	2.5346	2.8872	3.8329	3.0338	4.0258	2.6052
C9	3.9177	4.5452	4.1528	4.5387	2.5093	2.7274	1.5038	2.2072		1.0986	1.0992	1.5154	2.2139	2.5175	3.5081	2.7650
H10	4.1349	4.6732	4.6242	4.6222	2.6330	2.3903	2.1417	3.0924	1.0986		1.7620	2.1433	2.6209	3.1459	4.0736	3.3953
H11	4.5388	5.3215	4.6503	5.0201	3.2312	3.5144	2.1394	2.5346	1.0992	1.7620		2.1356	2.4581	3.2805	4.1736	3.6380
C12	4.8373	5.2519	4.9533	5.6534	3.5437	3.7781	2.5191	2.8872	1.5154	2.1433	2.1356		1.0875	1.3283	2.1099	2.1051
H13	5.8734	6.3112	5.9997	6.6366	4.5234	4.6474	3.4850	3.8329	2.2139	2.6209	2.4581	1.0875		2.0955	2.4415	3.0688
C14	4.7745	4.9728	4.7864	5.7480	3.7425	4.1022	2.8867	3.0338	2.5175	3.1459	3.2805	1.3283	2.0955		1.0839	1.0850
H15	5.7644	5.8672	5.7311	6.7700	4.7974	5.1178	3.9654	4.0258	3.5081	4.0736	4.1736	2.1099	2.4415	1.0839		1.8509
H16	3.9544	4.0468	3.9242	4.9939	3.1667	3.6629	2.5418	2.6052	2.7650	3.3953	3.6380	2.1051	3.0688	1.0850	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.301	C1	C5	C7	124.544
H2	C1	H3	108.394	H2	C1	H4	107.252
H2	C1	C5	110.925	H3	C1	H4	108.328
H3	C1	C5	110.911	H4	C1	C5	110.901
C5	C7	H8	119.743	C5	C7	C9	124.464
H6	C5	C7	119.154	C7	C9	H10	109.783
C7	C9	H11	109.571	C7	C9	C12	113.096
H8	C7	C9	115.786	C9	C12	H13	115.561
C9	C12	C14	124.442	H10	C9	H11	106.585
H10	C9	C12	109.110	H11	C9	C12	108.480
C12	C14	H15	121.694	C12	C14	H16	121.133
H13	C12	C14	119.995	H15	C14	H16	117.170

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

using model chemistry: B1B95/3-21G

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
1	C	-0.648
2	H	0.219
3	H	0.213
4	H	0.219
5	C	-0.190
6	H	0.198
7	C	-0.174
8	H	0.203
9	C	-0.517
10	H	0.229
11	H	0.228
12	C	-0.180
13	H	0.202
14	C	-0.407
15	H	0.198
16	H	0.207

	x	y	z	Total
	0.319	-0.212	-0.045	0.386
CHELPG
AIM
ESP

	x	y	z
x	11.168	0.501	-0.865
y	0.501	8.594	0.235
z	-0.865	0.235	6.233

<r²>	228.919
(<r²>)^1/2	15.130

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

using model chemistry: B1B95/3-21G

States and conformations

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