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	hartrees
Energy at 0K	-234.632026
Energy at 298.15K	-234.641439
Nuclear repulsion energy	207.720065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3018	0.00
2	A_g	3135	3010	0.00
3	A_g	3113	2990	0.00
4	A_g	3026	2906	0.00
5	A_g	1746	1676	0.00
6	A_g	1523	1463	0.00
7	A_g	1443	1386	0.00
8	A_g	1375	1321	0.00
9	A_g	1338	1285	0.00
10	A_g	1209	1161	0.00
11	A_g	1122	1077	0.00
12	A_g	944	907	0.00
13	A_g	435	418	0.00
14	A_g	333	320	0.00
15	A_u	3069	2947	55.82
16	A_u	1508	1448	11.51
17	A_u	1072	1030	0.01
18	A_u	1039	998	47.81
19	A_u	770	740	5.01
20	A_u	251	241	1.24
21	A_u	169	162	0.05
22	A_u	106	102	1.47
23	B_g	3069	2947	0.00
24	B_g	1508	1448	0.00
25	B_g	1075	1032	0.00
26	B_g	979	940	0.00
27	B_g	865	831	0.00
28	B_g	338	325	0.00
29	B_g	197	189	0.00
30	B_u	3148	3023	108.88
31	B_u	3136	3012	4.12
32	B_u	3113	2990	22.22
33	B_u	3026	2906	98.22
34	B_u	1711	1643	5.52
35	B_u	1518	1458	16.51
36	B_u	1438	1381	10.67
37	B_u	1349	1296	2.27
38	B_u	1281	1230	4.11
39	B_u	1103	1059	1.88
40	B_u	948	910	28.60
41	B_u	545	523	0.03
42	B_u	138	133	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	-2.990	0.000
C2	-1.122	2.990	0.000
C3	0.000	0.727	0.000
C4	0.000	-0.727	0.000
C5	-1.106	1.490	0.000
C6	1.106	-1.490	0.000
H7	0.108	-3.404	0.000
H8	-0.108	3.404	0.000
H9	1.650	-3.384	0.880
H10	1.650	-3.384	-0.880
H11	-1.650	3.384	0.880
H12	-1.650	3.384	-0.880
H13	0.977	1.214	0.000
H14	-0.977	-1.214	0.000
H15	-2.080	0.997	0.000
H16	2.080	-0.997	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3870	3.8830	2.5254	5.0036	1.4996	1.0953	6.5107	1.0991	1.0991	7.0061	7.0061	4.2061	2.7500	5.1133	2.2109
C2	6.3870		2.5254	3.8830	1.4996	5.0036	6.5107	1.0953	7.0061	7.0061	1.0991	1.0991	2.7500	4.2061	2.2109	5.1133
C3	3.8830	2.5254		1.4550	1.3435	2.4782	4.1325	2.6783	4.5168	4.5168	3.2486	3.2486	1.0917	2.1735	2.0970	2.7016
C4	2.5254	3.8830	1.4550		2.4782	1.3435	2.6783	4.1325	3.2486	3.2486	4.5168	4.5168	2.1735	1.0917	2.7016	2.0970
C5	5.0036	1.4996	1.3435	2.4782		3.7116	5.0422	2.1579	5.6681	5.6681	2.1580	2.1580	2.1016	2.7071	1.0915	4.0416
C6	1.4996	5.0036	2.4782	1.3435	3.7116		2.1579	5.0422	2.1580	2.1580	5.6681	5.6681	2.7071	2.1016	4.0416	1.0915
H7	1.0953	6.5107	4.1325	2.6783	5.0422	2.1579		6.8107	1.7749	1.7749	7.0667	7.0667	4.6985	2.4441	4.9144	3.1111
H8	6.5107	1.0953	2.6783	4.1325	2.1579	5.0422	6.8107		7.0667	7.0667	1.7749	1.7749	2.4441	4.6985	3.1111	4.9144
H9	1.0991	7.0061	4.5168	3.2486	5.6681	2.1580	1.7749	7.0667		1.7601	7.5296	7.7326	4.7295	3.5193	5.8202	2.5805
H10	1.0991	7.0061	4.5168	3.2486	5.6681	2.1580	1.7749	7.0667	1.7601		7.7326	7.5296	4.7295	3.5193	5.8202	2.5805
H11	7.0061	1.0991	3.2486	4.5168	2.1580	5.6681	7.0667	1.7749	7.5296	7.7326		1.7601	3.5193	4.7295	2.5805	5.8202
H12	7.0061	1.0991	3.2486	4.5168	2.1580	5.6681	7.0667	1.7749	7.7326	7.5296	1.7601		3.5193	4.7295	2.5805	5.8202
H13	4.2061	2.7500	1.0917	2.1735	2.1016	2.7071	4.6985	2.4441	4.7295	4.7295	3.5193	3.5193		3.1168	3.0647	2.4703
H14	2.7500	4.2061	2.1735	1.0917	2.7071	2.1016	2.4441	4.6985	3.5193	3.5193	4.7295	4.7295	3.1168		2.4703	3.0647
H15	5.1133	2.2109	2.0970	2.7016	1.0915	4.0416	4.9144	3.1111	5.8202	5.8202	2.5805	2.5805	3.0647	2.4703		4.6125
H16	2.2109	5.1133	2.7016	2.0970	4.0416	1.0915	3.1111	4.9144	2.5805	2.5805	5.8202	5.8202	2.4703	3.0647	4.6125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.216	C1	C6	H16	116.248
C2	C5	C3	125.216	C2	C5	H15	116.248
C3	C4	C6	124.591	C3	C4	H14	116.456
C3	C5	H15	118.536	C4	C3	C5	124.591
C4	C3	H13	116.456	C4	C6	H16	118.536
C5	C2	H8	111.575	C5	C2	H11	111.352
C5	C2	H12	111.352	C5	C3	H13	118.953
C6	C1	H7	111.575	C6	C1	H9	111.352
C6	C1	H10	111.352	C6	C4	H14	118.953
H7	C1	H9	107.967	H7	C1	H10	107.967
H8	C2	H11	107.967	H8	C2	H12	107.967
H9	C1	H10	106.399	H11	C2	H12	106.399

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	C	-0.489	-0.041	-0.016	-0.295
2	C	-0.489	-0.041	-0.016	-0.300
3	C	-0.100	-0.146	-0.032	-0.240
4	C	-0.100	-0.146	-0.032	-0.254
5	C	-0.109	-0.105	-0.051	0.029
6	C	-0.109	-0.105	-0.051	0.034
7	H	0.152	0.027	0.015	0.091
8	H	0.152	0.027	0.015	0.092
9	H	0.156	0.029	0.019	0.091
10	H	0.156	0.029	0.019	0.091
11	H	0.156	0.029	0.019	0.092
12	H	0.156	0.029	0.019	0.092
13	H	0.114	0.115	0.023	0.155
14	H	0.114	0.115	0.023	0.159
15	H	0.121	0.093	0.022	0.082
16	H	0.121	0.093	0.022	0.081

	x	y	z
x	11.383	-4.528	0.000
y	-4.528	15.437	0.000
z	0.000	0.000	5.338

<r²>	291.588
(<r²>)^1/2	17.076

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

using model chemistry: B3LYP/6-31G*

States and conformations

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