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	hartrees
Energy at 0K	-233.324907
Energy at 298.15K	-233.332031
Nuclear repulsion energy	194.219077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3123	0.00
2	A_g	3160	3038	0.00
3	A_g	3151	3029	0.00
4	A_g	3143	3022	0.00
5	A_g	1706	1640	0.00
6	A_g	1648	1585	0.00
7	A_g	1432	1377	0.00
8	A_g	1324	1273	0.00
9	A_g	1309	1258	0.00
10	A_g	1221	1174	0.00
11	A_g	940	904	0.00
12	A_g	445	428	0.00
13	A_g	345	331	0.00
14	A_u	1065	1024	47.40
15	A_u	978	940	4.52
16	A_u	927	891	66.70
17	A_u	715	688	8.39
18	A_u	257	247	1.17
19	A_u	100	96	0.28
20	B_g	1033	993	0.00
21	B_g	932	896	0.00
22	B_g	905	870	0.00
23	B_g	620	596	0.00
24	B_g	226	218	0.00
25	B_u	3249	3123	19.82
26	B_u	3160	3038	12.69
27	B_u	3155	3033	44.79
28	B_u	3143	3022	0.02
29	B_u	1700	1634	17.30
30	B_u	1461	1405	3.95
31	B_u	1324	1273	4.13
32	B_u	1273	1223	2.15
33	B_u	1161	1116	6.09
34	B_u	978	940	3.35
35	B_u	534	514	6.00
36	B_u	144	138	2.07

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.192	1.489
C4	-1.192	-1.489
C5	1.196	2.828
C6	-1.196	-2.828
H7	0.954	-1.201
H8	-0.954	1.201
H9	2.142	0.954
H10	-2.142	-0.954
H11	2.120	3.397
H12	-2.120	-3.397
H13	-0.271	-3.397
H14	0.271	3.397

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3477	1.4445	2.4700	2.4638	3.7003	2.1039	1.0903	2.1602	2.6905	3.4505	4.5893	4.0802	2.7369
C2	1.3477		2.4700	1.4445	3.7003	2.4638	1.0903	2.1039	2.6905	2.1602	4.5893	3.4505	2.7369	4.0802
C3	1.4445	2.4700		3.8156	1.3386	4.9338	2.7009	2.1659	1.0897	4.1339	2.1208	5.9026	5.1009	2.1190
C4	2.4700	1.4445	3.8156		4.9338	1.3386	2.1659	2.7009	4.1339	1.0897	5.9026	2.1208	2.1190	5.1009
C5	2.4638	3.7003	1.3386	4.9338		6.1408	4.0362	2.6964	2.0985	5.0446	1.0845	7.0525	6.3956	1.0867
C6	3.7003	2.4638	4.9338	1.3386	6.1408		2.6964	4.0362	5.0446	2.0985	7.0525	1.0845	1.0867	6.3956
H7	2.1039	1.0903	2.7009	2.1659	4.0362	2.6964		3.0682	2.4611	3.1060	4.7432	3.7774	2.5147	4.6490
H8	1.0903	2.1039	2.1659	2.7009	2.6964	4.0362	3.0682		3.1060	2.4611	3.7774	4.7432	4.6490	2.5147
H9	2.1602	2.6905	1.0897	4.1339	2.0985	5.0446	2.4611	3.1060		4.6898	2.4423	6.0903	4.9757	3.0772
H10	2.6905	2.1602	4.1339	1.0897	5.0446	2.0985	3.1060	2.4611	4.6898		6.0903	2.4423	3.0772	4.9757
H11	3.4505	4.5893	2.1208	5.9026	1.0845	7.0525	4.7432	3.7774	2.4423	6.0903		8.0074	7.2021	1.8490
H12	4.5893	3.4505	5.9026	2.1208	7.0525	1.0845	3.7774	4.7432	6.0903	2.4423	8.0074		1.8490	7.2021
H13	4.0802	2.7369	5.1009	2.1190	6.3956	1.0867	2.5147	4.6490	4.9757	3.0772	7.2021	1.8490		6.8161
H14	2.7369	4.0802	2.1190	5.1009	1.0867	6.3956	4.6490	2.5147	3.0772	4.9757	1.8490	7.2021	6.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.364	C1	C2	H7	118.923
C1	C3	C5	124.527	C1	C3	H9	116.245
C2	C1	C3	124.364	C2	C1	H8	118.923
C2	C4	C6	124.527	C2	C4	H10	116.245
C3	C1	H8	116.712	C3	C5	H11	121.796
C3	C5	H14	121.442	C4	C2	H7	116.712
C4	C6	H12	121.796	C4	C6	H13	121.442
C5	C3	H9	119.228	C6	C4	H10	119.228
H11	C5	H14	116.762	H12	C6	H13	116.762

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.100
2	C	-0.100
3	C	-0.027
4	C	-0.027
5	C	-0.382
6	C	-0.382
7	H	0.114
8	H	0.114
9	H	0.117
10	H	0.117
11	H	0.142
12	H	0.142
13	H	0.134
14	H	0.134

	x	y	z
x	10.203	4.676	0.000
y	4.676	21.664	0.000
z	0.000	0.000	4.314

<r²>	255.460
(<r²>)^1/2	15.983

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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