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	hartrees
Energy at 0K	-234.552633
Energy at 298.15K	-234.562267
Nuclear repulsion energy	214.547679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3106	17.65
2	A	3195	3030	7.89
3	A	3178	3013	25.04
4	A	3174	3009	57.65
5	A	3168	3004	1.45
6	A	3151	2988	5.81
7	A	3118	2957	21.48
8	A	3072	2913	17.28
9	A	3060	2902	33.17
10	A	3034	2877	31.13
11	A	1784	1692	1.12
12	A	1751	1660	13.24
13	A	1526	1447	10.00
14	A	1513	1435	6.75
15	A	1499	1421	10.39
16	A	1467	1391	2.38
17	A	1445	1370	2.67
18	A	1394	1322	0.47
19	A	1352	1282	1.55
20	A	1343	1274	2.39
21	A	1333	1264	3.09
22	A	1241	1177	1.12
23	A	1154	1095	4.46
24	A	1130	1072	6.43
25	A	1081	1026	0.22
26	A	1065	1010	5.27
27	A	1046	992	9.40
28	A	1022	969	30.06
29	A	975	925	14.20
30	A	949	900	30.86
31	A	940	892	2.97
32	A	907	860	2.85
33	A	788	748	0.33
34	A	603	572	4.90
35	A	549	520	6.97
36	A	470	446	0.22
37	A	316	300	0.36
38	A	282	268	1.82
39	A	215	204	1.16
40	A	159	151	0.59
41	A	134	127	0.05
42	A	78	74	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.759	0.467	0.027
H2	3.008	1.245	-0.704
H3	2.680	0.939	1.010
H4	3.610	-0.224	0.050
C5	1.496	-0.242	-0.345
H6	1.489	-0.735	-1.317
C7	0.403	-0.314	0.415
H8	0.400	0.184	1.386
C9	-0.855	-1.037	0.047
H10	-0.714	-1.574	-0.902
H11	-1.058	-1.820	0.794
C12	-2.080	-0.167	-0.060
H13	-3.026	-0.703	-0.130
C14	-2.089	1.164	-0.083
H15	-3.016	1.721	-0.168
H16	-1.171	1.741	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0965	1.0936	1.0966	1.4955	2.2060	2.5120	2.7372	3.9149	4.1336	4.5149	4.8812	5.9040	4.8992	5.9131	4.1317
H2	1.0965		1.7724	1.7581	2.1509	2.5700	3.2353	3.5065	4.5493	4.6725	5.3070	5.3192	6.3661	5.1352	6.0664	4.2622
H3	1.0936	1.7724		1.7719	2.1523	3.1048	2.6658	2.4310	4.1631	4.6353	4.6504	5.0024	6.0456	4.8979	5.8692	4.0678
H4	1.0966	1.7581	1.7719		2.1513	2.5754	3.2291	3.5009	4.5390	4.6287	4.9889	5.6917	6.6557	5.8674	6.9096	5.1698
C5	1.4955	2.1509	2.1523	2.1513		1.0906	1.3328	2.0920	2.5126	2.6392	3.2102	3.5879	4.5499	3.8594	4.9236	3.3381
H6	2.2060	2.5700	3.1048	2.5754	1.0906		2.0876	3.0556	2.7286	2.3928	3.4808	3.8264	4.6681	4.2345	5.2583	3.8564
C7	2.5120	3.2353	2.6658	3.2291	1.3328	2.0876		1.0905	1.4978	2.1379	2.1320	2.5326	3.4937	2.9398	4.0216	2.6256
H8	2.7372	3.5065	2.4310	3.5009	2.0920	3.0556	1.0905		2.2045	3.0924	2.5474	2.8918	3.8493	3.0516	4.0556	2.6241
C9	3.9149	4.5493	4.1631	4.5390	2.5126	2.7286	1.4978	2.2045		1.0990	1.1004	1.5066	2.2031	2.5266	3.5108	2.7970
H10	4.1336	4.6725	4.6353	4.6287	2.6392	2.3928	2.1379	3.0924	1.0990		1.7477	2.1346	2.5884	3.1710	4.0861	3.4585
H11	4.5149	5.3070	4.6504	4.9889	3.2102	3.4808	2.1320	2.5474	1.1004	1.7477		2.1226	2.4436	3.2758	4.1589	3.6553
C12	4.8812	5.3192	5.0024	5.6917	3.5879	3.8264	2.5326	2.8918	1.5066	2.1346	2.1226		1.0895	1.3304	2.1099	2.1132
H13	5.9040	6.3661	6.0456	6.6557	4.5499	4.6681	3.4937	3.8493	2.2031	2.5884	2.4436	1.0895		2.0890	2.4246	3.0697
C14	4.8992	5.1352	4.8979	5.8674	3.8594	4.2345	2.9398	3.0516	2.5266	3.1710	3.2758	1.3304	2.0890		1.0852	1.0860
H15	5.9131	6.0664	5.8692	6.9096	4.9236	5.2583	4.0216	4.0556	3.5108	4.0861	4.1589	2.1099	2.4246	1.0852		1.8508
H16	4.1317	4.2622	4.0678	5.1698	3.3381	3.8564	2.6256	2.6241	2.7970	3.4585	3.6553	2.1132	3.0697	1.0860	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.199	C1	C5	C7	125.188
H2	C1	H3	108.055	H2	C1	H4	106.580
H2	C1	C5	111.228	H3	C1	H4	107.996
H3	C1	C5	111.522	H4	C1	C5	111.249
C5	C7	H8	119.037	C5	C7	C9	125.053
H6	C5	C7	118.614	C7	C9	H10	109.881
C7	C9	H11	109.330	C7	C9	C12	114.908
H8	C7	C9	115.911	C9	C12	H13	115.184
C9	C12	C14	125.779	H10	C9	H11	105.247
H10	C9	C12	109.016	H11	C9	C12	108.003
C12	C14	H15	121.390	C12	C14	H16	121.650
H13	C12	C14	119.036	H15	C14	H16	116.958

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

using model chemistry: mPW1PW91/6-31G*

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	-0.564
2	H	0.182
3	H	0.179
4	H	0.182
5	C	-0.129
6	H	0.154
7	C	-0.126
8	H	0.159
9	C	-0.409
10	H	0.184
11	H	0.181
12	C	-0.101
13	H	0.158
14	C	-0.384
15	H	0.164
16	H	0.170

	x	y	z	Total
	0.313	-0.276	-0.033	0.419
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	233.485
(<r²>)^1/2	15.280

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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