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	hartrees
Energy at 0K	-234.583381
Energy at 298.15K	-234.593296
Nuclear repulsion energy	214.702274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3139	37.27
2	A'	3231	3106	3.54
3	A'	3157	3035	50.66
4	A'	3154	3032	11.00
5	A'	3127	3006	66.43
6	A'	3123	3002	3.60
7	A'	3045	2927	25.52
8	A'	3005	2888	40.61
9	A'	1718	1651	15.09
10	A'	1651	1587	6.43
11	A'	1540	1480	12.36
12	A'	1503	1444	7.62
13	A'	1488	1430	19.31
14	A'	1442	1386	9.90
15	A'	1418	1363	0.54
16	A'	1405	1351	3.54
17	A'	1338	1286	0.10
18	A'	1326	1275	11.11
19	A'	1193	1146	0.50
20	A'	1088	1046	6.29
21	A'	1071	1030	4.08
22	A'	944	907	4.67
23	A'	811	779	6.05
24	A'	724	696	2.01
25	A'	428	411	0.32
26	A'	285	274	2.66
27	A'	195	187	0.36
28	A"	3142	3020	48.92
29	A"	3035	2918	26.93
30	A"	1534	1474	10.82
31	A"	1306	1255	0.29
32	A"	1119	1076	5.37
33	A"	1059	1018	14.55
34	A"	1023	983	0.65
35	A"	983	945	97.25
36	A"	850	817	3.73
37	A"	778	748	5.97
38	A"	641	616	42.32
39	A"	390	375	0.01
40	A"	301	289	0.15
41	A"	133	127	0.33
42	A"	69	67	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.073	1.274	0.000
C2	-1.240	0.566	0.000
H3	0.032	2.221	0.000
C4	0.000	1.128	0.000
H5	1.391	-0.584	0.000
C6	1.328	0.499	0.000
H7	3.454	0.731	0.000
H8	2.477	2.304	0.000
C9	2.480	1.215	0.000
H10	-2.387	-0.991	0.874
H11	-2.387	-0.991	-0.874
C12	-1.724	-0.874	0.000
H13	-1.234	-2.989	0.000
H14	-0.062	-2.004	-0.890
H15	-0.062	-2.004	0.890
C16	-0.702	-2.029	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0941	2.3081	2.0786	3.9311	3.4883	5.5541	4.6652	4.5543	2.4485	2.4485	2.1763	4.3454	3.9473	3.9473	3.5762
C2	1.0941		2.0871	1.3613	2.8707	2.5682	4.6966	4.1028	3.7764	2.1225	2.1225	1.5187	3.5551	2.9631	2.9631	2.6495
H3	2.3081	2.0871		1.0934	3.1173	2.1551	3.7328	2.4465	2.6476	4.1150	4.1150	3.5579	5.3619	4.3184	4.3184	4.3127
C4	2.0786	1.3613	1.0934		2.2060	1.4691	3.4768	2.7416	2.4820	3.3097	3.3097	2.6417	4.2984	3.2564	3.2564	3.2340
H5	3.9311	2.8707	3.1173	2.2060		1.0854	2.4470	3.0860	2.1036	3.8987	3.8987	3.1276	3.5598	2.2176	2.2176	2.5429
C6	3.4883	2.5682	2.1551	1.4691	1.0854		2.1390	2.1396	1.3569	4.0969	4.0969	3.3460	4.3280	2.9981	2.9981	3.2421
H7	5.5541	4.6966	3.7328	3.4768	2.4470	2.1390		1.8523	1.0872	6.1521	6.1521	5.4206	5.9847	4.5425	4.5425	4.9891
H8	4.6652	4.1028	2.4465	2.7416	3.0860	2.1396	1.8523		1.0893	5.9397	5.9397	5.2670	6.4645	5.0790	5.0790	5.3740
C9	4.5543	3.7764	2.6476	2.4820	2.1036	1.3569	1.0872	1.0893		5.4152	5.4152	4.6944	5.6100	4.1973	4.1973	4.5444
H10	2.4485	2.1225	4.1150	3.3097	3.8987	4.0969	6.1521	5.9397	5.4152		1.7477	1.1034	2.4668	3.0888	2.5356	2.1628
H11	2.4485	2.1225	4.1150	3.3097	3.8987	4.0969	6.1521	5.9397	5.4152	1.7477		1.1034	2.4668	2.5356	3.0888	2.1628
C12	2.1763	1.5187	3.5579	2.6417	3.1276	3.3460	5.4206	5.2670	4.6944	1.1034	1.1034		2.1715	2.1974	2.1974	1.5417
H13	4.3454	3.5551	5.3619	4.2984	3.5598	4.3280	5.9847	6.4645	5.6100	2.4668	2.4668	2.1715		1.7711	1.7711	1.0979
H14	3.9473	2.9631	4.3184	3.2564	2.2176	2.9981	4.5425	5.0790	4.1973	3.0888	2.5356	2.1974	1.7711		1.7803	1.0966
H15	3.9473	2.9631	4.3184	3.2564	2.2176	2.9981	4.5425	5.0790	4.1973	2.5356	3.0888	2.1974	1.7711	1.7803		1.0966
C16	3.5762	2.6495	4.3127	3.2340	2.5429	3.2421	4.9891	5.3740	4.5444	2.1628	2.1628	1.5417	1.0979	1.0966	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.246	H1	C2	C12	111.772
C2	C4	H3	116.052	C2	C4	C6	130.254
C2	C12	H10	107.015	C2	C12	H11	107.015
C2	C12	C16	119.932	H3	C4	C6	113.694
C4	C2	C12	132.982	C4	C6	H5	118.669
C4	C6	C9	122.823	H5	C6	C9	118.509
C6	C9	H7	121.733	C6	C9	H8	121.626
H7	C9	H8	116.641	H10	C12	H11	104.733
H10	C12	C16	108.568	H11	C12	C16	108.568
C12	C16	H13	109.554	C12	C16	H14	111.682
C12	C16	H15	111.682	H13	C16	H14	107.615
H13	C16	H15	107.615	H14	C16	H15	108.527

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (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	H	0.178
2	C	-0.147
3	H	0.189
4	C	-0.190
5	H	0.226
6	C	-0.067
7	H	0.204
8	H	0.205
9	C	-0.591
10	H	0.195
11	H	0.195
12	C	-0.354
13	H	0.199
14	H	0.203
15	H	0.203
16	C	-0.646

	x	y	z	Total
	-0.693	-0.501	0.000	0.855
CHELPG
AIM
ESP

	x	y	z
x	15.010	2.841	0.000
y	2.841	9.725	0.000
z	0.000	0.000	5.479

<r²>	222.115
(<r²>)^1/2	14.904

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)