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	hartrees
Energy at 0K	-232.026612
Energy at 298.15K	-232.033859
Nuclear repulsion energy	196.600501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3126	24.67
2	A₁	3191	3067	20.90
3	A₁	3175	3052	5.36
4	A₁	3162	3039	1.67
5	A₁	1695	1629	0.02
6	A₁	1640	1577	0.01
7	A₁	1482	1424	0.18
8	A₁	1389	1335	3.93
9	A₁	1328	1276	0.69
10	A₁	1134	1090	2.35
11	A₁	903	868	0.15
12	A₁	409	393	0.00
13	A₁	170	164	0.02
14	A₂	1051	1011	0.00
15	A₂	1004	965	0.00
16	A₂	954	917	0.00
17	A₂	743	714	0.00
18	A₂	332	319	0.00
19	A₂	150	144	0.00
20	B₁	1042	1001	38.50
21	B₁	960	923	146.74
22	B₁	853	820	3.15
23	B₁	606	583	39.87
24	B₁	101	97	0.37
25	B₂	3252	3125	0.32
26	B₂	3176	3053	0.53
27	B₂	3162	3039	7.17
28	B₂	3153	3031	0.08
29	B₂	1690	1625	9.56
30	B₂	1526	1466	9.29
31	B₂	1433	1378	0.14
32	B₂	1349	1297	0.28
33	B₂	1236	1188	3.66
34	B₂	989	951	5.53
35	B₂	711	683	0.22
36	B₂	362	348	10.31

Atom	y (Å)	z (Å)
C1	0.677	0.765
C2	-0.677	0.765
C3	1.543	-0.401
C4	-1.543	-0.401
C5	2.882	-0.325
C6	-2.882	-0.325
H7	1.188	1.727
H8	-1.188	1.727
H9	1.071	-1.381
H10	-1.071	-1.381
H11	3.396	0.633
H12	-3.396	0.633
H13	3.505	-1.214
H14	-3.505	-1.214

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3532	1.4527	2.5070	2.4603	3.7220	1.0891	2.0978	2.1823	2.7678	2.7224	4.0746	3.4520	4.6263
C2	1.3532		2.5070	1.4527	3.7220	2.4603	2.0978	1.0891	2.7678	2.1823	4.0746	2.7224	4.6263	3.4520
C3	1.4527	2.5070		3.0850	1.3418	4.4253	2.1573	3.4617	1.0876	2.7911	2.1226	5.0456	2.1241	5.1126
C4	2.5070	1.4527	3.0850		4.4253	1.3418	3.4617	2.1573	2.7911	1.0876	5.0456	2.1226	5.1126	2.1241
C5	2.4603	3.7220	1.3418	4.4253		5.7642	2.6609	4.5579	2.0966	4.0917	1.0875	6.3507	1.0852	6.4487
C6	3.7220	2.4603	4.4253	1.3418	5.7642		4.5579	2.6609	4.0917	2.0966	6.3507	1.0875	6.4487	1.0852
H7	1.0891	2.0978	2.1573	3.4617	2.6609	4.5579		2.3758	3.1101	3.8420	2.4638	4.7123	3.7437	5.5380
H8	2.0978	1.0891	3.4617	2.1573	4.5579	2.6609	2.3758		3.8420	3.1101	4.7123	2.4638	5.5380	3.7437
H9	2.1823	2.7678	1.0876	2.7911	2.0966	4.0917	3.1101	3.8420		2.1418	3.0764	4.9000	2.4400	4.5791
H10	2.7678	2.1823	2.7911	1.0876	4.0917	2.0966	3.8420	3.1101	2.1418		4.9000	3.0764	4.5791	2.4400
H11	2.7224	4.0746	2.1226	5.0456	1.0875	6.3507	2.4638	4.7123	3.0764	4.9000		6.7917	1.8502	7.1439
H12	4.0746	2.7224	5.0456	2.1226	6.3507	1.0875	4.7123	2.4638	4.9000	3.0764	6.7917		7.1439	1.8502
H13	3.4520	4.6263	2.1241	5.1126	1.0852	6.4487	3.7437	5.5380	2.4400	4.5791	1.8502	7.1439		7.0102
H14	4.6263	3.4520	5.1126	2.1241	6.4487	1.0852	5.5380	3.7437	4.5791	2.4400	7.1439	1.8502	7.0102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.590	C1	C2	H8	118.000
C1	C3	C5	123.336	C1	C3	H9	117.711
C2	C1	C3	126.590	C2	C1	H7	118.000
C2	C4	C6	123.336	C2	C4	H10	117.711
C3	C1	H7	115.410	C3	C5	H11	121.444
C3	C5	H13	121.782	C4	C2	H8	115.410
C4	C6	H12	121.444	C4	C6	H14	121.782
C5	C3	H9	118.953	C6	C4	H10	118.953
H11	C5	H13	116.773	H12	C6	H14	116.773

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)

using model chemistry: B3PW91/3-21G

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	-0.215
2	C	-0.215
3	C	-0.227
4	C	-0.227
5	C	-0.413
6	C	-0.413
7	H	0.214
8	H	0.214
9	H	0.217
10	H	0.217
11	H	0.209
12	H	0.209
13	H	0.214
14	H	0.214

<r²>	232.519
(<r²>)^1/2	15.249

All results from a given calculation for C6H8 ((Z)-hexa-1,3,5-triene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)