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	hartrees
Energy at 0K	-232.931284
Energy at 298.15K	-232.941061
Nuclear repulsion energy	207.891050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3336	3002	0.00
2	A_g	3334	3000	0.00
3	A_g	3284	2955	0.00
4	A_g	3187	2868	0.00
5	A_g	1895	1705	0.00
6	A_g	1645	1480	0.00
7	A_g	1574	1417	0.00
8	A_g	1493	1344	0.00
9	A_g	1449	1304	0.00
10	A_g	1297	1167	0.00
11	A_g	1187	1068	0.00
12	A_g	1025	922	0.00
13	A_g	463	417	0.00
14	A_g	360	324	0.00
15	A_u	3252	2927	100.52
16	A_u	1632	1468	21.46
17	A_u	1196	1076	2.03
18	A_u	1137	1023	108.60
19	A_u	874	787	5.34
20	A_u	245	221	2.36
21	A_u	169	152	0.48
22	A_u	110	99	2.20
23	B_g	3252	2926	0.00
24	B_g	1632	1469	0.00
25	B_g	1198	1078	0.00
26	B_g	1090	981	0.00
27	B_g	984	886	0.00
28	B_g	369	332	0.00
29	B_g	193	174	0.00
30	B_u	3346	3011	122.34
31	B_u	3330	2997	27.61
32	B_u	3284	2956	56.54
33	B_u	3186	2867	152.38
34	B_u	1828	1645	2.58
35	B_u	1642	1477	27.76
36	B_u	1572	1414	9.67
37	B_u	1466	1320	4.63
38	B_u	1398	1258	0.10
39	B_u	1193	1073	3.97
40	B_u	1015	914	20.90
41	B_u	589	530	0.30
42	B_u	152	137	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	-2.997	0.000
C2	-1.129	2.997	0.000
C3	0.000	0.736	0.000
C4	0.000	-0.736	0.000
C5	-1.106	1.489	0.000
C6	1.106	-1.489	0.000
H7	0.127	-3.409	0.000
H8	-0.127	3.409	0.000
H9	1.650	-3.376	0.874
H10	1.650	-3.376	-0.874
H11	-1.650	3.376	0.874
H12	-1.650	3.376	-0.874
H13	0.966	1.214	0.000
H14	-0.966	-1.214	0.000
H15	-2.068	1.002	0.000
H16	2.068	-1.002	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4050	3.8996	2.5274	5.0117	1.5081	1.0836	6.5281	1.0862	1.0862	7.0075	7.0075	4.2141	2.7508	5.1203	2.2044
C2	6.4050		2.5274	3.8996	1.5081	5.0117	6.5281	1.0836	7.0075	7.0075	1.0862	1.0862	2.7508	4.2141	2.2044	5.1203
C3	3.8996	2.5274		1.4715	1.3379	2.4843	4.1469	2.6765	4.5161	4.5161	3.2342	3.2342	1.0777	2.1759	2.0853	2.7015
C4	2.5274	3.8996	1.4715		2.4843	1.3379	2.6765	4.1469	3.2342	3.2342	4.5161	4.5161	2.1759	1.0777	2.7015	2.0853
C5	5.0117	1.5081	1.3379	2.4843		3.7092	5.0509	2.1553	5.6594	5.6594	2.1500	2.1500	2.0896	2.7066	1.0783	4.0349
C6	1.5081	5.0117	2.4843	1.3379	3.7092		2.1553	5.0509	2.1500	2.1500	5.6594	5.6594	2.7066	2.0896	4.0349	1.0783
H7	1.0836	6.5281	4.1469	2.6765	5.0509	2.1553		6.8232	1.7566	1.7566	7.0686	7.0686	4.6987	2.4521	4.9277	3.0919
H8	6.5281	1.0836	2.6765	4.1469	2.1553	5.0509	6.8232		7.0686	7.0686	1.7566	1.7566	2.4521	4.6987	3.0919	4.9277
H9	1.0862	7.0075	4.5161	3.2342	5.6594	2.1500	1.7566	7.0686		1.7486	7.5158	7.7166	4.7226	3.5047	5.8106	2.5639
H10	1.0862	7.0075	4.5161	3.2342	5.6594	2.1500	1.7566	7.0686	1.7486		7.7166	7.5158	4.7226	3.5047	5.8106	2.5639
H11	7.0075	1.0862	3.2342	4.5161	2.1500	5.6594	7.0686	1.7566	7.5158	7.7166		1.7486	3.5047	4.7226	2.5639	5.8106
H12	7.0075	1.0862	3.2342	4.5161	2.1500	5.6594	7.0686	1.7566	7.7166	7.5158	1.7486		3.5047	4.7226	2.5639	5.8106
H13	4.2141	2.7508	1.0777	2.1759	2.0896	2.7066	4.6987	2.4521	4.7226	4.7226	3.5047	3.5047		3.1026	3.0412	2.4755
H14	2.7508	4.2141	2.1759	1.0777	2.7066	2.0896	2.4521	4.6987	3.5047	3.5047	4.7226	4.7226	3.1026		2.4755	3.0412
H15	5.1203	2.2044	2.0853	2.7015	1.0783	4.0349	4.9277	3.0919	5.8106	5.8106	2.5639	2.5639	3.0412	2.4755		4.5965
H16	2.2044	5.1203	2.7015	2.0853	4.0349	1.0783	3.0919	4.9277	2.5639	2.5639	5.8106	5.8106	2.4755	3.0412	4.5965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.150	C1	C6	H16	115.925
C2	C5	C3	125.150	C2	C5	H15	115.925
C3	C4	C6	124.256	C3	C4	H14	116.353
C3	C5	H15	118.925	C4	C3	C5	124.256
C4	C3	H13	116.353	C4	C6	H16	118.925
C5	C2	H8	111.478	C5	C2	H11	110.893
C5	C2	H12	110.893	C5	C3	H13	119.391
C6	C1	H7	111.478	C6	C1	H9	110.893
C6	C1	H10	110.893	C6	C4	H14	119.391
H7	C1	H9	108.106	H7	C1	H10	108.106
H8	C2	H11	108.106	H8	C2	H12	108.106
H9	C1	H10	107.203	H11	C2	H12	107.203

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

using model chemistry: HF/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	-0.599
2	C	-0.599
3	C	-0.157
4	C	-0.157
5	C	-0.154
6	C	-0.154
7	H	0.177
8	H	0.177
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.189
14	H	0.189
15	H	0.179
16	H	0.179

	x	y	z
x	11.558	-4.717	0.000
y	-4.717	13.465	0.000
z	0.000	0.000	5.566

<r²>	292.711
(<r²>)^1/2	17.109

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

using model chemistry: HF/LANL2DZ

States and conformations

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