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	hartrees
Energy at 0K	-233.207027
Energy at 298.15K	-233.216526
Nuclear repulsion energy	208.332488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3032	0.00
2	A_g	3154	3017	0.00
3	A_g	3137	3001	0.00
4	A_g	3047	2915	0.00
5	A_g	1743	1667	0.00
6	A_g	1553	1485	0.00
7	A_g	1458	1395	0.00
8	A_g	1392	1331	0.00
9	A_g	1359	1301	0.00
10	A_g	1211	1159	0.00
11	A_g	1114	1066	0.00
12	A_g	962	920	0.00
13	A_g	445	426	0.00
14	A_g	340	325	0.00
15	A_u	3098	2964	36.94
16	A_u	1541	1474	20.56
17	A_u	1098	1050	4.19
18	A_u	1042	997	86.86
19	A_u	785	751	7.70
20	A_u	245	235	2.11
21	A_u	161	154	0.14
22	A_u	105	101	2.26
23	B_g	3098	2964	0.00
24	B_g	1541	1474	0.00
25	B_g	1100	1053	0.00
26	B_g	984	942	0.00
27	B_g	891	852	0.00
28	B_g	343	328	0.00
29	B_g	191	183	0.00
30	B_u	3173	3036	75.94
31	B_u	3161	3024	3.12
32	B_u	3137	3001	13.84
33	B_u	3047	2915	60.07
34	B_u	1712	1638	4.45
35	B_u	1548	1481	25.82
36	B_u	1457	1394	9.12
37	B_u	1374	1314	3.13
38	B_u	1308	1251	0.82
39	B_u	1114	1066	8.86
40	B_u	954	912	29.27
41	B_u	558	534	0.11
42	B_u	141	135	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	-3.165	0.000
C2	0.322	3.165	0.000
C3	0.322	0.652	0.000
C4	-0.322	-0.652	0.000
C5	-0.336	1.817	0.000
C6	0.336	-1.817	0.000
H7	-1.411	-3.067	0.000
H8	1.411	3.067	0.000
H9	-0.028	-3.746	0.882
H10	-0.028	-3.746	-0.882
H11	0.028	3.746	0.882
H12	0.028	3.746	-0.882
H13	1.411	0.655	0.000
H14	-1.411	-0.655	0.000
H15	-1.425	1.808	0.000
H16	1.425	-1.808	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3620	3.8703	2.5131	4.9812	1.5004	1.0934	6.4688	1.0967	1.0967	6.9752	6.9752	4.1950	2.7353	5.0938	2.2119
C2	6.3620		2.5131	3.8703	1.5004	4.9812	6.4688	1.0934	6.9752	6.9752	1.0967	1.0967	2.7353	4.1950	2.2119	5.0938
C3	3.8703	2.5131		1.4539	1.3384	2.4681	4.1033	2.6500	4.4985	4.4985	3.2309	3.2309	1.0888	2.1711	2.0956	2.6957
C4	2.5131	3.8703	1.4539		2.4681	1.3384	2.6500	4.1033	3.2309	3.2309	4.4985	4.4985	2.1711	1.0888	2.6957	2.0956
C5	4.9812	1.5004	1.3384	2.4681		3.6948	5.0009	2.1493	5.6402	5.6402	2.1524	2.1524	2.0981	2.6955	1.0885	4.0302
C6	1.5004	4.9812	2.4681	1.3384	3.6948		2.1493	5.0009	2.1524	2.1524	5.6402	5.6402	2.6955	2.0981	4.0302	1.0885
H7	1.0934	6.4688	4.1033	2.6500	5.0009	2.1493		6.7532	1.7755	1.7755	7.0192	7.0192	4.6719	2.4120	4.8759	3.1032
H8	6.4688	1.0934	2.6500	4.1033	2.1493	5.0009	6.7532		7.0192	7.0192	1.7755	1.7755	2.4120	4.6719	3.1032	4.8759
H9	1.0967	6.9752	4.4985	3.2309	5.6402	2.1524	1.7755	7.0192		1.7649	7.4915	7.6966	4.7138	3.4987	5.7946	2.5774
H10	1.0967	6.9752	4.4985	3.2309	5.6402	2.1524	1.7755	7.0192	1.7649		7.6966	7.4915	4.7138	3.4987	5.7946	2.5774
H11	6.9752	1.0967	3.2309	4.4985	2.1524	5.6402	7.0192	1.7755	7.4915	7.6966		1.7649	3.4987	4.7138	2.5774	5.7946
H12	6.9752	1.0967	3.2309	4.4985	2.1524	5.6402	7.0192	1.7755	7.6966	7.4915	1.7649		3.4987	4.7138	2.5774	5.7946
H13	4.1950	2.7353	1.0888	2.1711	2.0981	2.6955	4.6719	2.4120	4.7138	4.7138	3.4987	3.4987		3.1119	3.0615	2.4639
H14	2.7353	4.1950	2.1711	1.0888	2.6955	2.0981	2.4120	4.6719	3.4987	3.4987	4.7138	4.7138	3.1119		2.4639	3.0615
H15	5.0938	2.2119	2.0956	2.6957	1.0885	4.0302	4.8759	3.1032	5.7946	5.7946	2.5774	2.5774	3.0615	2.4639		4.6046
H16	2.2119	5.0938	2.6957	2.0956	4.0302	1.0885	3.1032	4.8759	2.5774	2.5774	5.7946	5.7946	2.4639	3.0615	4.6046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.470	C1	C6	H16	116.470
C2	C5	C3	124.470	C2	C5	H15	116.470
C3	C4	C6	124.182	C3	C4	H14	116.535
C3	C5	H15	119.060	C4	C3	C5	124.182
C4	C3	H13	116.535	C4	C6	H16	119.060
C5	C2	H8	110.943	C5	C2	H11	110.988
C5	C2	H12	110.988	C5	C3	H13	119.282
C6	C1	H7	110.943	C6	C1	H9	110.988
C6	C1	H10	110.988	C6	C4	H14	119.282
H7	C1	H9	108.321	H7	C1	H10	108.321
H8	C2	H11	108.321	H8	C2	H12	108.321
H9	C1	H10	107.142	H11	C2	H12	107.142

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

using model chemistry: B1B95/3-21G

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	-0.649
2	C	-0.649
3	C	-0.204
4	C	-0.204
5	C	-0.196
6	C	-0.196
7	H	0.213
8	H	0.213
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220
13	H	0.196
14	H	0.196
15	H	0.199
16	H	0.199

	x	y	z
x	8.074	-1.179	0.000
y	-1.179	17.176	0.000
z	0.000	0.000	4.657

<r²>	289.125
(<r²>)^1/2	17.004

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

using model chemistry: B1B95/3-21G

States and conformations

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