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	hartrees
Energy at 0K	-234.540910
Energy at 298.15K	-234.550510
Nuclear repulsion energy	214.201321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3118	17.56
2	A	3169	3037	8.85
3	A	3153	3021	29.17
4	A	3152	3021	51.67
5	A	3146	3015	2.32
6	A	3130	3000	4.83
7	A	3097	2968	21.30
8	A	3051	2924	17.13
9	A	3037	2911	32.99
10	A	3011	2886	30.74
11	A	1766	1692	1.16
12	A	1732	1660	13.97
13	A	1500	1437	9.53
14	A	1487	1425	6.17
15	A	1471	1409	10.73
16	A	1446	1386	2.16
17	A	1419	1360	2.42
18	A	1373	1315	0.32
19	A	1335	1279	1.56
20	A	1328	1273	2.30
21	A	1314	1260	3.31
22	A	1223	1172	1.08
23	A	1140	1092	4.72
24	A	1116	1070	6.59
25	A	1066	1021	0.25
26	A	1053	1009	5.64
27	A	1037	994	8.38
28	A	1012	970	28.76
29	A	963	922	15.17
30	A	940	900	28.30
31	A	930	891	2.33
32	A	896	859	2.73
33	A	780	748	0.30
34	A	598	573	4.56
35	A	544	522	6.64
36	A	467	447	0.21
37	A	313	300	0.37
38	A	280	268	1.87
39	A	213	204	1.19
40	A	158	151	0.59
41	A	132	127	0.05
42	A	76	73	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.767	0.468	0.026
H2	3.018	1.241	-0.710
H3	2.688	0.946	1.007
H4	3.618	-0.224	0.054
C5	1.502	-0.242	-0.344
H6	1.496	-0.742	-1.314
C7	0.406	-0.308	0.415
H8	0.401	0.195	1.383
C9	-0.854	-1.036	0.048
H10	-0.712	-1.576	-0.899
H11	-1.054	-1.817	0.798
C12	-2.084	-0.171	-0.060
H13	-3.028	-0.714	-0.130
C14	-2.103	1.161	-0.084
H15	-3.035	1.711	-0.171
H16	-1.188	1.745	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0972	1.0941	1.0973	1.4969	2.2082	2.5157	2.7405	3.9201	4.1393	4.5180	4.8938	5.9157	4.9203	5.9372	4.1562
H2	1.0972		1.7733	1.7584	2.1527	2.5725	3.2395	3.5106	4.5554	4.6785	5.3114	5.3344	6.3807	5.1603	6.0959	4.2911
H3	1.0941	1.7733		1.7727	2.1548	3.1081	2.6710	2.4359	4.1700	4.6425	4.6561	5.0162	6.0595	4.9187	5.8934	4.0905
H4	1.0973	1.7584	1.7727		2.1531	2.5775	3.2334	3.5052	4.5441	4.6346	4.9911	5.7035	6.6658	5.8878	6.9327	5.1942
C5	1.4969	2.1527	2.1548	2.1531		1.0918	1.3348	2.0938	2.5162	2.6435	3.2119	3.5981	4.5589	3.8769	4.9427	3.3588
H6	2.2082	2.5725	3.1081	2.5775	1.0918		2.0895	3.0581	2.7317	2.3961	3.4811	3.8363	4.6758	4.2527	5.2780	3.8784
C7	2.5157	3.2395	2.6710	3.2334	1.3348	2.0895		1.0915	1.4994	2.1403	2.1337	2.5385	3.4997	2.9500	4.0328	2.6364
H8	2.7405	3.5106	2.4359	3.5052	2.0938	3.0581	1.0915		2.2071	3.0959	2.5513	2.8975	3.8568	3.0594	4.0653	2.6300
C9	3.9201	4.5554	4.1700	4.5441	2.5162	2.7317	1.4994	2.2071		1.0998	1.1014	1.5083	2.2051	2.5308	3.5150	2.8014
H10	4.1393	4.6785	4.6425	4.6346	2.6435	2.3961	2.1403	3.0959	1.0998		1.7480	2.1361	2.5879	3.1765	4.0909	3.4660
H11	4.5180	5.3114	4.6561	4.9911	3.2119	3.4811	2.1337	2.5513	1.1014	1.7480		2.1237	2.4447	3.2789	4.1616	3.6589
C12	4.8938	5.3344	5.0162	5.7035	3.5981	3.8363	2.5385	2.8975	1.5083	2.1361	2.1237		1.0906	1.3321	2.1116	2.1150
H13	5.9157	6.3807	6.0595	6.6658	4.5589	4.6758	3.4997	3.8568	2.2051	2.5879	2.4447	1.0906		2.0908	2.4255	3.0722
C14	4.9203	5.1603	4.9187	5.8878	3.8769	4.2527	2.9500	3.0594	2.5308	3.1765	3.2789	1.3321	2.0908		1.0860	1.0869
H15	5.9372	6.0959	5.8934	6.9327	4.9427	5.2780	4.0328	4.0653	3.5150	4.0909	4.1616	2.1116	2.4255	1.0860		1.8532
H16	4.1562	4.2911	4.0905	5.1942	3.3588	3.8784	2.6364	2.6300	2.8014	3.4660	3.6589	2.1150	3.0722	1.0869	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.207	C1	C5	C7	125.255
H2	C1	H3	108.045	H2	C1	H4	106.505
H2	C1	C5	111.238	H3	C1	H4	107.982
H3	C1	C5	111.597	H4	C1	C5	111.257
C5	C7	H8	118.965	C5	C7	C9	125.099
H6	C5	C7	118.538	C7	C9	H10	109.912
C7	C9	H11	109.292	C7	C9	C12	115.131
H8	C7	C9	115.936	C9	C12	H13	115.141
C9	C12	C14	125.882	H10	C9	H11	105.140
H10	C9	C12	108.963	H11	C9	C12	107.914
C12	C14	H15	121.343	C12	C14	H16	121.601
H13	C12	C14	118.975	H15	C14	H16	117.054

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

using model chemistry: B3PW91/6-31G**

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	-0.425
2	H	0.140
3	H	0.134
4	H	0.140
5	C	-0.094
6	H	0.108
7	C	-0.088
8	H	0.112
9	C	-0.306
10	H	0.139
11	H	0.140
12	C	-0.071
13	H	0.113
14	C	-0.286
15	H	0.119
16	H	0.124

	x	y	z	Total
	0.338	-0.286	-0.028	0.444
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>	234.584
(<r²>)^1/2	15.316

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

using model chemistry: B3PW91/6-31G**

States and conformations

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