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	hartrees
Energy at 0K	-234.491003
Energy at 298.15K	-234.500460
Nuclear repulsion energy	212.539499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3133	19.26
2	A	3074	3057	7.23
3	A	3051	3035	25.61
4	A	3050	3034	61.32
5	A	3043	3026	4.73
6	A	3022	3006	7.18
7	A	2981	2964	23.55
8	A	2941	2925	37.18
9	A	2934	2918	18.90
10	A	2902	2886	33.76
11	A	1681	1672	1.35
12	A	1653	1644	14.91
13	A	1456	1448	6.37
14	A	1444	1436	3.67
15	A	1426	1419	8.55
16	A	1410	1402	1.74
17	A	1374	1366	1.87
18	A	1326	1319	1.36
19	A	1303	1296	1.79
20	A	1296	1289	4.84
21	A	1275	1268	5.57
22	A	1189	1182	1.20
23	A	1103	1097	4.67
24	A	1077	1071	6.57
25	A	1037	1031	0.57
26	A	1017	1012	7.20
27	A	1009	1003	2.98
28	A	989	983	18.37
29	A	937	932	9.53
30	A	906	901	22.51
31	A	889	884	1.33
32	A	866	861	1.69
33	A	757	753	0.16
34	A	581	578	3.20
35	A	532	529	4.41
36	A	453	450	0.19
37	A	304	302	0.24
38	A	271	270	1.46
39	A	213	212	0.91
40	A	154	153	0.52
41	A	129	128	0.05
42	A	75	75	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.793	0.474	0.024
H2	3.050	1.245	-0.724
H3	2.715	0.965	1.007
H4	3.650	-0.222	0.058
C5	1.518	-0.244	-0.343
H6	1.520	-0.754	-1.315
C7	0.413	-0.307	0.416
H8	0.404	0.206	1.385
C9	-0.856	-1.041	0.053
H10	-0.713	-1.594	-0.895
H11	-1.060	-1.823	0.812
C12	-2.102	-0.174	-0.063
H13	-3.041	-0.735	-0.140
C14	-2.137	1.164	-0.085
H15	-3.077	1.710	-0.177
H16	-1.227	1.765	-0.020

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1045	1.1009	1.1047	1.5086	2.2190	2.5347	2.7622	3.9512	4.1734	4.5539	4.9382	5.9598	4.9790	6.0025	4.2227
H2	1.1045		1.7847	1.7672	2.1695	2.5861	3.2644	3.5391	4.5918	4.7171	5.3532	5.3842	6.4309	5.2264	6.1693	4.3658
H3	1.1009	1.7847		1.7842	2.1713	3.1261	2.6946	2.4608	4.2050	4.6814	4.6960	5.0634	6.1095	4.9765	5.9584	4.1511
H4	1.1047	1.7672	1.7842		2.1701	2.5903	3.2577	3.5330	4.5805	4.6728	5.0315	5.7536	6.7136	5.9525	7.0036	5.2673
C5	1.5086	2.1695	2.1713	2.1701		1.0975	1.3417	2.1051	2.5356	2.6659	3.2362	3.6312	4.5895	3.9250	4.9962	3.4169
H6	2.2190	2.5861	3.1261	2.5903	1.0975		2.1020	3.0754	2.7563	2.4223	3.5097	3.8751	4.7091	4.3083	5.3386	3.9458
C7	2.5347	3.2644	2.6946	3.2577	1.3417	2.1020		1.0971	1.5108	2.1553	2.1508	2.5637	3.5245	2.9862	4.0748	2.6783
H8	2.7622	3.5391	2.4608	3.5330	2.1051	3.0754	1.0971		2.2181	3.1131	2.5671	2.9193	3.8832	3.0878	4.1014	2.6579
C9	3.9512	4.5918	4.2050	4.5805	2.5356	2.7563	1.5108	2.2181		1.1069	1.1090	1.5214	2.2138	2.5534	3.5428	2.8309
H10	4.1734	4.7171	4.6814	4.6728	2.6659	2.4223	2.1553	3.1131	1.1069		1.7569	2.1529	2.5929	3.2078	4.1257	3.5090
H11	4.5539	5.3532	4.6960	5.0315	3.2362	3.5097	2.1508	2.5671	1.1090	1.7569		2.1376	2.4521	3.2997	4.1869	3.6869
C12	4.9382	5.3842	5.0634	5.7536	3.6312	3.8751	2.5637	2.9193	1.5214	2.1529	2.1376		1.0964	1.3393	2.1250	2.1279
H13	5.9598	6.4309	6.1095	6.7136	4.5895	4.7091	3.5245	3.8832	2.2138	2.5929	2.4521	1.0964		2.1045	2.4459	3.0911
C14	4.9790	5.2264	4.9765	5.9525	3.9250	4.3083	2.9862	3.0878	2.5534	3.2078	3.2997	1.3393	2.1045		1.0914	1.0919
H15	6.0025	6.1693	5.9584	7.0036	4.9962	5.3386	4.0748	4.1014	3.5428	4.1257	4.1869	2.1250	2.4459	1.0914		1.8577
H16	4.2227	4.3658	4.1511	5.2673	3.4169	3.9458	2.6783	2.6579	2.8309	3.5090	3.6869	2.1279	3.0911	1.0919	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.843	C1	C5	C7	125.463
H2	C1	H3	108.043	H2	C1	H4	106.244
H2	C1	C5	111.312	H3	C1	H4	107.986
H3	C1	C5	111.676	H4	C1	C5	111.343
C5	C7	H8	119.010	C5	C7	C9	125.367
H6	C5	C7	118.693	C7	C9	H10	109.883
C7	C9	H11	109.404	C7	C9	C12	115.446
H8	C7	C9	115.623	C9	C12	H13	114.514
C9	C12	C14	126.278	H10	C9	H11	104.912
H10	C9	C12	108.972	H11	C9	C12	107.682
C12	C14	H15	121.577	C12	C14	H16	121.815
H13	C12	C14	119.207	H15	C14	H16	116.606

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.391
2	H	0.110
3	H	0.103
4	H	0.110
5	C	-0.000
6	H	0.056
7	C	0.011
8	H	0.060
9	C	-0.260
10	H	0.092
11	H	0.094
12	C	0.056
13	H	0.063
14	C	-0.278
15	H	0.086
16	H	0.089

	x	y	z	Total
	0.338	-0.303	-0.021	0.454
CHELPG
AIM
ESP

	x	y	z
x	13.051	0.295	-0.733
y	0.295	9.754	0.278
z	-0.733	0.278	7.320

<r²>	239.004
(<r²>)^1/2	15.460

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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