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	hartrees
Energy at 0K	-234.303678
Energy at 298.15K	-234.313009
Nuclear repulsion energy	209.576144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3071	49.42
2	A'	3075	3057	21.16
3	A'	3070	3052	5.79
4	A'	3064	3046	20.41
5	A'	3058	3040	0.34
6	A'	3047	3030	1.95
7	A'	2955	2938	31.69
8	A'	2949	2932	44.86
9	A'	1677	1667	3.63
10	A'	1641	1631	7.63
11	A'	1417	1409	9.82
12	A'	1406	1398	19.07
13	A'	1380	1372	3.39
14	A'	1342	1334	2.71
15	A'	1335	1327	3.34
16	A'	1276	1269	1.71
17	A'	1246	1239	1.34
18	A'	1221	1214	1.58
19	A'	1149	1142	0.18
20	A'	1087	1080	0.09
21	A'	1018	1012	0.58
22	A'	914	909	26.67
23	A'	904	898	20.13
24	A'	584	581	5.79
25	A'	454	452	0.19
26	A'	307	306	2.27
27	A'	144	143	0.49
28	A"	3008	2990	15.74
29	A"	3004	2987	15.92
30	A"	1398	1390	7.06
31	A"	1396	1388	5.36
32	A"	1006	1000	0.20
33	A"	1001	995	2.09
34	A"	986	980	12.13
35	A"	936	930	10.51
36	A"	815	811	10.42
37	A"	704	700	11.38
38	A"	431	429	4.16
39	A"	217	216	0.08
40	A"	195	194	0.65
41	A"	137	137	0.01
42	A"	111	111	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	2.978	0.000
H2	1.396	2.767	0.000
H3	0.080	3.608	0.888
H4	0.080	3.608	-0.888
C5	1.032	-2.516	0.000
H6	1.775	-1.697	0.000
H7	1.232	-3.156	-0.888
H8	1.232	-3.156	0.888
C9	-0.387	-2.030	0.000
H10	-1.158	-2.819	0.000
C11	-0.819	-0.741	0.000
H12	-1.910	-0.570	0.000
C13	0.000	0.460	0.000
H14	1.098	0.339	0.000
C15	-0.504	1.720	0.000
H16	-1.603	1.842	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1083	1.1124	1.1124	5.5417	4.8997	6.2660	6.2660	5.0556	5.9796	3.8859	4.1842	2.5363	2.7549	1.4970	2.2236
H2	1.1083		1.7966	1.7966	5.2960	4.4801	5.9912	5.9912	5.1175	6.1425	4.1488	4.6975	2.6963	2.4468	2.1694	3.1389
H3	1.1124	1.7966		1.7754	6.2613	5.6398	7.0873	6.8613	5.7265	6.6055	4.5289	4.7123	3.2717	3.5375	2.1665	2.5966
H4	1.1124	1.7966	1.7754		6.2613	5.6398	6.8613	7.0873	5.7265	6.6055	4.5289	4.7123	3.2717	3.5375	2.1665	2.5966
C5	5.5417	5.2960	6.2613	6.2613		1.1065	1.1121	1.1121	1.4996	2.2108	2.5646	3.5272	3.1504	2.8557	4.5063	5.0925
H6	4.8997	4.4801	5.6398	5.6398	1.1065		1.7918	1.7918	2.1874	3.1408	2.7648	3.8536	2.7938	2.1454	4.1075	4.8923
H7	6.2660	5.9912	7.0873	6.8613	1.1121	1.7918		1.7752	2.1625	2.5720	3.2903	4.1648	3.9219	3.6077	5.2513	5.8137
H8	6.2660	5.9912	6.8613	7.0873	1.1121	1.7918	1.7752		2.1625	2.5720	3.2903	4.1648	3.9219	3.6077	5.2513	5.8137
C9	5.0556	5.1175	5.7265	5.7265	1.4996	2.1874	2.1625	2.1625		1.1038	1.3594	2.1097	2.5199	2.7950	3.7518	4.0579
H10	5.9796	6.1425	6.6055	6.6055	2.2108	3.1408	2.5720	2.5720	1.1038		2.1057	2.3713	3.4780	3.8807	4.5863	4.6819
C11	3.8859	4.1488	4.5289	4.5289	2.5646	2.7648	3.2903	3.2903	1.3594	2.1057		1.1042	1.4539	2.1997	2.4812	2.6989
H12	4.1842	4.6975	4.7123	4.7123	3.5272	3.8536	4.1648	4.1648	2.1097	2.3713	1.1042		2.1702	3.1417	2.6874	2.4310
C13	2.5363	2.6963	3.2717	3.2717	3.1504	2.7938	3.9219	3.9219	2.5199	3.4780	1.4539	2.1702		1.1042	1.3569	2.1162
H14	2.7549	2.4468	3.5375	3.5375	2.8557	2.1454	3.6077	3.6077	2.7950	3.8807	2.1997	3.1417	1.1042		2.1151	3.0908
C15	1.4970	2.1694	2.1665	2.1665	4.5063	4.1075	5.2513	5.2513	3.7518	4.5863	2.4812	2.6874	1.3569	2.1151		1.1060
H16	2.2236	3.1389	2.5966	2.5966	5.0925	4.8923	5.8137	5.8137	4.0579	4.6819	2.6989	2.4310	2.1162	3.0908	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.351	C1	C15	H16	116.549
H2	C1	H3	108.005	H2	C1	H4	108.005
H2	C1	C15	111.883	H3	C1	H4	105.884
H3	C1	C15	111.397	H4	C1	C15	111.397
C5	C9	H10	115.410	C5	C9	C11	127.476
H6	C5	H7	107.733	H6	C5	H8	107.733
H6	C5	C9	113.287	H7	C5	H8	105.906
H7	C5	C9	110.919	H8	C5	C9	110.919
C9	C11	H12	117.441	C9	C11	C13	127.171
H10	C9	C11	117.114	C11	C13	H14	117.957
C11	C13	C15	123.911	H12	C11	C13	115.388
C13	C15	H16	118.100	H14	C13	C15	118.132

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.012
2	H	0.029
3	H	0.048
4	H	0.048
5	C	-0.016
6	H	0.035
7	H	0.049
8	H	0.049
9	C	-0.100
10	H	-0.008
11	C	0.019
12	H	-0.027
13	C	0.029
14	H	-0.029
15	C	-0.096
16	H	-0.018

	x	y	z	Total
	0.303	0.157	0.000	0.341
CHELPG
AIM
ESP

	x	y	z
x	9.752	-1.142	0.000
y	-1.142	19.177	0.000
z	0.000	0.000	5.939

<r²>	263.225
(<r²>)^1/2	16.224

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)