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	hartrees
Energy at 0K	-234.594584
Energy at 298.15K	-234.604046
Nuclear repulsion energy	209.337918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3055	106.63
2	A'	3169	3046	3.78
3	A'	3149	3027	28.21
4	A'	3146	3024	16.64
5	A'	3135	3013	1.18
6	A'	3124	3003	10.22
7	A'	3027	2910	39.49
8	A'	3021	2904	51.45
9	A'	1725	1659	3.82
10	A'	1677	1612	3.40
11	A'	1517	1458	12.62
12	A'	1514	1455	24.46
13	A'	1450	1394	12.92
14	A'	1442	1386	3.67
15	A'	1437	1381	6.32
16	A'	1345	1293	1.65
17	A'	1324	1273	0.74
18	A'	1294	1243	1.25
19	A'	1191	1145	0.65
20	A'	1116	1072	0.73
21	A'	1067	1026	0.58
22	A'	949	912	33.68
23	A'	931	895	8.45
24	A'	605	581	6.61
25	A'	466	448	0.19
26	A'	320	307	1.98
27	A'	151	145	0.52
28	A"	3089	2969	35.32
29	A"	3086	2967	33.70
30	A"	1512	1453	14.37
31	A"	1506	1448	12.06
32	A"	1082	1040	0.17
33	A"	1077	1035	0.15
34	A"	1042	1002	25.05
35	A"	998	960	36.63
36	A"	870	836	23.97
37	A"	747	718	28.26
38	A"	452	434	6.33
39	A"	205	197	0.59
40	A"	202	194	1.25
41	A"	124	120	0.22
42	A"	104	100	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	2.997	0.000
H2	1.351	2.799	0.000
H3	0.038	3.610	0.883
H4	0.038	3.610	-0.883
C5	1.068	-2.514	0.000
H6	1.787	-1.689	0.000
H7	1.270	-3.139	-0.883
H8	1.270	-3.139	0.883
C9	-0.368	-2.040	0.000
H10	-1.118	-2.834	0.000
C11	-0.814	-0.755	0.000
H12	-1.895	-0.594	0.000
C13	0.000	0.464	0.000
H14	1.085	0.353	0.000
C15	-0.526	1.716	0.000
H16	-1.614	1.825	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0968	1.1003	1.1003	5.5681	4.9250	6.2785	6.2785	5.0775	5.9945	3.9064	4.1939	2.5478	2.7659	1.5094	2.2205
H2	1.0968		1.7782	1.7782	5.3205	4.5093	6.0033	6.0033	5.1354	6.1504	4.1618	4.6953	2.6978	2.4602	2.1671	3.1208
H3	1.1003	1.7782		1.7657	6.2729	5.6503	7.0842	6.8606	5.7335	6.6067	4.5349	4.7106	3.2684	3.5335	2.1650	2.5876
H4	1.1003	1.7782	1.7657		6.2729	5.6503	6.8606	7.0842	5.7335	6.6067	4.5349	4.7106	3.2684	3.5335	2.1650	2.5876
C5	5.5681	5.3205	6.2729	6.2729		1.0945	1.1001	1.1001	1.5125	2.2089	2.5759	3.5307	3.1634	2.8673	4.5202	5.1012
H6	4.9250	4.5093	5.6503	5.6503	1.0945		1.7741	1.7741	2.1841	3.1226	2.7641	3.8418	2.7981	2.1597	4.1166	4.8909
H7	6.2785	6.0033	7.0842	6.8606	1.1001	1.7741		1.7655	2.1613	2.5641	3.2870	4.1563	3.9204	3.6064	5.2508	5.8084
H8	6.2785	6.0033	6.8606	7.0842	1.1001	1.7741	1.7655		2.1613	2.5641	3.2870	4.1563	3.9204	3.6064	5.2508	5.8084
C9	5.0775	5.1354	5.7335	5.7335	1.5125	2.1841	2.1613	2.1613		1.0919	1.3598	2.1029	2.5307	2.8001	3.7592	4.0610
H10	5.9945	6.1504	6.6067	6.6067	2.2089	3.1226	2.5641	2.5641	1.0919		2.1009	2.3715	3.4822	3.8746	4.5884	4.6858
C11	3.9064	4.1618	4.5349	4.5349	2.5759	2.7641	3.2870	3.2870	1.3598	2.1009		1.0928	1.4660	2.1992	2.4879	2.7017
H12	4.1939	4.6953	4.7106	4.7106	3.5307	3.8418	4.1563	4.1563	2.1029	2.3715	1.0928		2.1700	3.1269	2.6847	2.4351
C13	2.5478	2.6978	3.2684	3.2684	3.1634	2.7981	3.9204	3.9204	2.5307	3.4822	1.4660	2.1700		1.0908	1.3581	2.1116
H14	2.7659	2.4602	3.5335	3.5335	2.8673	2.1597	3.6064	3.6064	2.8001	3.8746	2.1992	3.1269	1.0908		2.1102	3.0746
C15	1.5094	2.1671	2.1650	2.1650	4.5202	4.1166	5.2508	5.2508	3.7592	4.5884	2.4879	2.6847	1.3581	2.1102		1.0935
H16	2.2205	3.1208	2.5876	2.5876	5.1012	4.8909	5.8084	5.8084	4.0610	4.6858	2.7017	2.4351	2.1116	3.0746	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.285	C1	C15	H16	116.185
H2	C1	H3	108.060	H2	C1	H4	108.060
H2	C1	C15	111.526	H3	C1	H4	106.716
H3	C1	C15	111.141	H4	C1	C15	111.141
C5	C9	H10	115.073	C5	C9	C11	127.400
H6	C5	H7	107.871	H6	C5	H8	107.871
H6	C5	C9	112.833	H7	C5	H8	106.721
H7	C5	C9	110.650	H8	C5	C9	110.650
C9	C11	H12	117.646	C9	C11	C13	127.125
H10	C9	C11	117.527	C11	C13	H14	117.923
C11	C13	C15	123.471	H12	C11	C13	115.230
C13	C15	H16	118.530	H14	C13	C15	118.605

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

using model chemistry: B3LYP/LANL2DZ

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	-0.693
2	H	0.207
3	H	0.209
4	H	0.209
5	C	-0.691
6	H	0.212
7	H	0.211
8	H	0.211
9	C	-0.159
10	H	0.190
11	C	-0.167
12	H	0.199
13	C	-0.201
14	H	0.213
15	C	-0.150
16	H	0.201

	x	y	z	Total
	0.244	0.164	0.000	0.294
CHELPG
AIM
ESP

	x	y	z
x	8.362	-1.427	0.000
y	-1.427	17.407	0.000
z	0.000	0.000	5.600

<r²>	264.145
(<r²>)^1/2	16.253

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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