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	hartrees
Energy at 0K	-234.591323
Energy at 298.15K	-234.600737
Nuclear repulsion energy	213.264970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3069	47.43
2	A'	3195	3062	0.00
3	A'	3175	3042	0.00
4	A'	3172	3040	28.97
5	A'	3157	3026	6.66
6	A'	3153	3022	0.00
7	A'	3044	2917	0.01
8	A'	3044	2917	65.65
9	A'	1742	1670	0.00
10	A'	1692	1621	17.56
11	A'	1479	1417	0.00
12	A'	1463	1402	23.73
13	A'	1459	1398	0.00
14	A'	1408	1349	10.60
15	A'	1386	1329	0.00
16	A'	1360	1303	6.12
17	A'	1298	1244	0.00
18	A'	1262	1209	0.22
19	A'	1174	1125	0.00
20	A'	1086	1040	0.67
21	A'	1009	967	0.00
22	A'	937	898	41.95
23	A'	936	897	0.00
24	A'	640	613	0.00
25	A'	522	501	17.44
26	A'	267	256	0.00
27	A'	180	173	0.13
28	A"	3101	2972	0.26
29	A"	3101	2972	31.26
30	A"	1453	1392	0.00
31	A"	1453	1392	13.46
32	A"	1045	1001	0.00
33	A"	1044	1000	2.10
34	A"	1020	978	2.96
35	A"	993	951	0.00
36	A"	810	776	0.00
37	A"	698	669	65.76
38	A"	470	451	0.00
39	A"	321	308	0.11
40	A"	112	107	0.00
41	A"	105	100	0.57
42	A"	68	66	0.84

Atom	x (Å)	y (Å)	z (Å)
H1	-1.567	-2.269	0.000
C2	-0.592	-1.774	0.000
H3	-1.559	0.068	0.000
C4	-0.587	-0.428	0.000
H5	1.559	-0.068	0.000
C6	0.587	0.428	0.000
H7	1.567	2.269	0.000
C8	0.592	1.774	0.000
H9	-1.544	2.161	0.000
H10	-0.564	3.350	0.881
H11	-0.564	3.350	-0.881
C12	-0.587	2.692	0.000
H13	1.544	-2.161	0.000
H14	0.564	-3.350	0.881
H15	0.564	-3.350	-0.881
C16	0.587	-2.692	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0929	2.3362	2.0854	3.8232	3.4509	5.5141	4.5832	4.4291	5.7744	5.7744	5.0560	3.1129	2.5471	2.5471	2.1953
C2	1.0929		2.0805	1.3468	2.7461	2.4978	4.5832	3.7410	4.0484	5.1991	5.1991	4.4660	2.1708	2.1437	2.1437	1.4941
H3	2.3362	2.0805		1.0909	3.1215	2.1765	3.8232	2.7461	2.0929	3.5407	3.5407	2.7982	3.8205	4.1188	4.1188	3.4959
C4	2.0854	1.3468	1.0909		2.1765	1.4528	3.4509	2.4978	2.7593	3.8785	3.8785	3.1192	2.7470	3.2620	3.2620	2.5506
H5	3.8232	2.7461	3.1215	2.1765		1.0909	2.3362	2.0805	3.8205	4.1188	4.1188	3.4960	2.0928	3.5407	3.5407	2.7982
C6	3.4509	2.4978	2.1765	1.4528	1.0909		2.0854	1.3468	2.7470	3.2620	3.2620	2.5506	2.7593	3.8785	3.8785	3.1192
H7	5.5141	4.5832	3.8232	3.4509	2.3362	2.0854		1.0929	3.1129	2.5471	2.5471	2.1953	4.4291	5.7744	5.7744	5.0560
C8	4.5832	3.7410	2.7461	2.4978	2.0805	1.3468	1.0929		2.1708	2.1437	2.1437	1.4941	4.0484	5.1991	5.1991	4.4660
H9	4.4291	4.0484	2.0929	2.7593	3.8205	2.7470	3.1129	2.1708		1.7748	1.7748	1.0944	5.3112	5.9652	5.9652	5.2996
H10	5.7744	5.1991	3.5407	3.8785	4.1188	3.2620	2.5471	2.1437	1.7748		1.7622	1.0998	5.9652	6.7936	7.0184	6.2128
H11	5.7744	5.1991	3.5407	3.8785	4.1188	3.2620	2.5471	2.1437	1.7748	1.7622		1.0998	5.9652	7.0184	6.7936	6.2128
C12	5.0560	4.4660	2.7982	3.1192	3.4960	2.5506	2.1953	1.4941	1.0944	1.0998	1.0998		5.2996	6.2128	6.2128	5.5099
H13	3.1129	2.1708	3.8205	2.7470	2.0928	2.7593	4.4291	4.0484	5.3112	5.9652	5.9652	5.2996		1.7748	1.7748	1.0944
H14	2.5471	2.1437	4.1188	3.2620	3.5407	3.8785	5.7744	5.1991	5.9652	6.7936	7.0184	6.2128	1.7748		1.7622	1.0998
H15	2.5471	2.1437	4.1188	3.2620	3.5407	3.8785	5.7744	5.1991	5.9652	7.0184	6.7936	6.2128	1.7748	1.7622		1.0998
C16	2.1953	1.4941	3.4959	2.5506	2.7982	3.1192	5.0560	4.4660	5.2996	6.2128	6.2128	5.5099	1.0944	1.0998	1.0998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.088	H1	C2	C16	115.240
C2	C4	H3	116.792	C2	C4	C6	126.262
C2	C16	H13	113.088	C2	C16	H14	110.545
C2	C16	H15	110.545	H3	C4	C6	116.946
C4	C2	C16	127.672	C4	C6	H5	116.946
C4	C6	C8	126.262	H5	C6	C8	116.792
C6	C8	H7	117.088	C6	C8	C12	127.672
H7	C8	C12	115.240	C8	C12	H9	113.088
C8	C12	H10	110.544	C8	C12	H11	110.544
H9	C12	H10	107.962	H9	C12	H11	107.962
H10	C12	H11	106.472	H13	C16	H14	107.962
H13	C16	H15	107.962	H14	C16	H15	106.471

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	H	-0.632
2	C	-0.048
3	H	-0.800
4	C	1.554
5	H	-0.800
6	C	1.554
7	H	-0.632
8	C	-0.048
9	H	-0.271
10	H	0.046
11	H	0.046
12	C	0.106
13	H	-0.271
14	H	0.046
15	H	0.046
16	C	0.106

	x	y	z
x	10.205	0.169	0.000
y	0.169	19.239	0.000
z	0.000	0.000	8.256

<r²>	246.231
(<r²>)^1/2	15.692

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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