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	hartrees
Energy at 0K	-234.339374
Energy at 298.15K	-234.348866
Nuclear repulsion energy	216.260892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3128	16.92
2	A	3078	3050	37.22
3	A	3073	3045	10.54
4	A	3058	3030	40.19
5	A	3058	3030	3.97
6	A	3045	3017	2.95
7	A	3004	2976	17.95
8	A	2972	2945	17.41
9	A	2957	2930	24.01
10	A	2927	2901	24.33
11	A	1681	1666	2.92
12	A	1658	1643	17.87
13	A	1442	1429	9.19
14	A	1431	1418	7.70
15	A	1419	1406	8.35
16	A	1395	1382	6.95
17	A	1382	1369	9.53
18	A	1351	1338	2.83
19	A	1292	1281	2.85
20	A	1279	1268	0.40
21	A	1252	1240	0.55
22	A	1187	1177	2.17
23	A	1098	1088	3.54
24	A	1053	1044	9.90
25	A	1019	1010	0.78
26	A	1000	991	14.38
27	A	973	965	1.27
28	A	972	963	1.77
29	A	936	927	9.26
30	A	902	893	8.18
31	A	897	889	28.24
32	A	861	853	4.79
33	A	705	699	30.80
34	A	584	578	7.86
35	A	555	550	3.28
36	A	510	506	13.85
37	A	387	384	0.28
38	A	281	279	0.03
39	A	203	201	0.07
40	A	143	142	0.16
41	A	123	121	0.37
42	A	41	41	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.339	0.052	-0.753
H2	-3.303	0.495	-0.449
H3	-1.778	0.813	-1.313
H4	-2.581	-0.768	-1.451
C5	-1.590	-0.472	0.438
H6	-2.113	-1.247	1.011
C7	-0.373	-0.105	0.872
H8	0.025	-0.612	1.758
C9	0.536	0.938	0.282
H10	0.035	1.495	-0.530
H11	0.751	1.702	1.056
C12	1.859	0.417	-0.233
H13	2.588	1.191	-0.505
C14	2.192	-0.870	-0.384
H15	3.171	-1.161	-0.769
H16	1.493	-1.673	-0.137

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1037	1.0989	1.1034	1.5008	2.2022	2.5556	3.5124	3.1818	2.7875	3.9426	4.2460	5.0632	4.6382	5.6421	4.2472
H2	1.1037		1.7808	1.7664	2.1574	2.5658	3.2696	4.1441	3.9329	3.4854	4.4893	5.1669	5.9320	5.6619	6.6901	5.2725
H3	1.0989	1.7808		1.7782	2.1798	3.1237	2.7554	3.8365	2.8141	2.0902	3.5780	3.8150	4.4568	4.4109	5.3563	4.2739
H4	1.1034	1.7664	1.7782		2.1535	2.5518	3.2733	4.1374	3.9539	3.5800	4.8466	4.7547	5.6086	4.8921	5.8064	4.3758
C5	1.5008	2.1574	2.1798	2.1535		1.0967	1.3439	2.0912	2.5559	2.7288	3.2540	3.6248	4.5948	3.8906	4.9601	3.3585
H6	2.2022	2.5658	3.1237	2.5518	1.0967		2.0865	2.3520	3.5102	3.8087	4.1109	4.4828	5.5083	4.5408	5.5767	3.8081
C7	2.5556	3.2696	2.7554	3.2733	1.3439	2.0865		1.0964	1.5031	2.1652	2.1353	2.5443	3.5126	2.9559	4.0454	2.6378
H8	3.5124	4.1441	3.8365	4.1374	2.0912	2.3520	1.0964		2.2006	3.1106	2.5252	2.8966	3.8656	3.0577	4.0726	2.6213
C9	3.1818	3.9329	2.8141	3.9539	2.5559	3.5102	1.5031	2.2006		1.1048	1.1082	1.5122	2.2123	2.5400	3.5287	2.8122
H10	2.7875	3.4854	2.0902	3.5800	2.7288	3.8087	2.1652	3.1106	1.1048		1.7518	2.1390	2.5710	3.2035	4.1162	3.5095
H11	3.9426	4.4893	3.5780	4.8466	3.2540	4.1109	2.1353	2.5252	1.1082	1.7518		2.1305	2.4640	3.2803	4.1689	3.6557
C12	4.2460	5.1669	3.8150	4.7547	3.6248	4.4828	2.5443	2.8966	1.5122	2.1390	2.1305		1.0970	1.3379	2.1210	2.1247
H13	5.0632	5.9320	4.4568	5.6086	4.5948	5.5083	3.5126	3.8656	2.2123	2.5710	2.4640	1.0970		2.1018	2.4370	3.0885
C14	4.6382	5.6619	4.4109	4.8921	3.8906	4.5408	2.9559	3.0577	2.5400	3.2035	3.2803	1.3379	2.1018		1.0920	1.0933
H15	5.6421	6.6901	5.3563	5.8064	4.9601	5.5767	4.0454	4.0726	3.5287	4.1162	4.1689	2.1210	2.4370	1.0920		1.8654
H16	4.2472	5.2725	4.2739	4.3758	3.3585	3.8081	2.6378	2.6213	2.8122	3.5095	3.6557	2.1247	3.0885	1.0933	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.061	C1	C5	C7	127.802
H2	C1	H3	107.904	H2	C1	H4	106.320
H2	C1	C5	110.936	H3	C1	H4	107.690
H3	C1	C5	113.053	H4	C1	C5	110.643
C5	C7	H8	117.589	C5	C7	C9	127.640
H6	C5	C7	117.138	C7	C9	H10	111.329
C7	C9	H11	108.767	C7	C9	C12	115.084
H8	C7	C9	114.771	C9	C12	H13	115.035
C9	C12	C14	125.938	H10	C9	H11	104.668
H10	C9	C12	108.635	H11	C9	C12	107.788
C12	C14	H15	121.263	C12	C14	H16	121.521
H13	C12	C14	119.026	H15	C14	H16	117.213

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-311G**

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	-0.322
2	H	0.131
3	H	0.118
4	H	0.133
5	C	-0.142
6	H	0.103
7	C	-0.156
8	H	0.108
9	C	-0.205
10	H	0.130
11	H	0.141
12	C	-0.158
13	H	0.102
14	C	-0.203
15	H	0.109
16	H	0.109

	x	y	z	Total
	-0.420	0.372	-0.127	0.575
CHELPG
AIM
ESP

	x	y	z
x	13.038	0.174	0.351
y	0.174	10.122	-0.047
z	0.351	-0.047	8.024

<r²>	216.309
(<r²>)^1/2	14.707

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)