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	hartrees
Energy at 0K	-234.329359
Energy at 298.15K
HF Energy	-234.065067
Nuclear repulsion energy	212.992554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3049	67.57
2	A'	3207	3043	0.00
3	A'	3187	3024	0.00
4	A'	3182	3019	38.33
5	A'	3172	3009	5.66
6	A'	3166	3004	0.00
7	A'	3069	2912	0.00
8	A'	3069	2912	63.37
9	A'	1744	1655	0.00
10	A'	1691	1604	10.34
11	A'	1542	1463	0.00
12	A'	1539	1460	16.31
13	A'	1504	1427	0.00
14	A'	1469	1394	6.75
15	A'	1458	1383	0.00
16	A'	1406	1334	9.18
17	A'	1332	1263	0.00
18	A'	1296	1230	0.48
19	A'	1197	1136	0.00
20	A'	1113	1055	0.83
21	A'	1030	977	0.00
22	A'	947	898	28.31
23	A'	933	885	0.00
24	A'	644	611	0.00
25	A'	528	501	15.59
26	A'	278	264	0.00
27	A'	191	181	0.22
28	A"	3119	2959	46.19
29	A"	3119	2959	0.00
30	A"	1532	1454	0.00
31	A"	1532	1453	11.30
32	A"	1085	1029	0.00
33	A"	1083	1028	0.96
34	A"	1018	965	0.47
35	A"	980	930	0.00
36	A"	812	770	0.00
37	A"	710	673	55.23
38	A"	469	445	0.00
39	A"	314	298	0.00
40	A"	123	117	0.00
41	A"	114	108	0.55
42	A"	61	58	0.36

Atom	x (Å)	y (Å)	z (Å)
H1	-0.919	2.603	0.000
C2	-1.086	1.527	0.000
H3	0.974	1.213	0.000
C4	0.000	0.730	0.000
H5	-0.974	-1.213	0.000
C6	0.000	-0.730	0.000
H7	0.919	-2.603	0.000
C8	1.086	-1.527	0.000
H9	2.666	-0.036	0.000
H10	3.044	-1.523	0.880
H11	3.044	-1.523	-0.880
C12	2.531	-1.119	0.000
H13	-2.666	0.036	0.000
H14	-3.044	1.523	0.880
H15	-3.044	1.523	-0.880
C16	-2.531	1.119	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0889	2.3489	2.0866	3.8162	3.4576	5.5214	4.5911	4.4523	5.7886	5.7886	5.0751	3.1053	2.5408	2.5408	2.1912
C2	1.0889		2.0834	1.3469	2.7420	2.5046	4.5911	3.7474	4.0648	5.2089	5.2089	4.4812	2.1730	2.1469	2.1469	1.5018
H3	2.3489	2.0834		1.0870	3.1106	2.1730	3.8162	2.7420	2.1034	3.5418	3.5418	2.8036	3.8257	4.1248	4.1248	3.5061
C4	2.0866	1.3469	1.0870		2.1730	1.4599	3.4576	2.5046	2.7744	3.8880	3.8880	3.1343	2.7552	3.2664	3.2664	2.5606
H5	3.8162	2.7420	3.1106	2.1730		1.0870	2.3489	2.0834	3.8257	4.1248	4.1248	3.5061	2.1034	3.5418	3.5418	2.8037
C6	3.4576	2.5046	2.1730	1.4599	1.0870		2.0866	1.3469	2.7552	3.2664	3.2664	2.5606	2.7744	3.8881	3.8881	3.1343
H7	5.5214	4.5911	3.8162	3.4576	2.3489	2.0866		1.0889	3.1053	2.5408	2.5408	2.1912	4.4523	5.7886	5.7886	5.0751
C8	4.5911	3.7474	2.7420	2.5046	2.0834	1.3469	1.0889		2.1730	2.1469	2.1469	1.5018	4.0648	5.2089	5.2089	4.4812
H9	4.4523	4.0648	2.1034	2.7744	3.8257	2.7552	3.1053	2.1730		1.7686	1.7686	1.0911	5.3334	5.9846	5.9846	5.3242
H10	5.7886	5.2089	3.5418	3.8880	4.1248	3.2664	2.5408	2.1469	1.7686		1.7596	1.0958	5.9846	6.8077	7.0314	6.2318
H11	5.7886	5.2089	3.5418	3.8880	4.1248	3.2664	2.5408	2.1469	1.7686	1.7596		1.0958	5.9846	7.0314	6.8077	6.2318
C12	5.0751	4.4812	2.8036	3.1343	3.5061	2.5606	2.1912	1.5018	1.0911	1.0958	1.0958		5.3242	6.2318	6.2318	5.5345
H13	3.1053	2.1730	3.8257	2.7552	2.1034	2.7744	4.4523	4.0648	5.3334	5.9846	5.9846	5.3242		1.7686	1.7686	1.0911
H14	2.5408	2.1469	4.1248	3.2664	3.5418	3.8881	5.7886	5.2089	5.9846	6.8077	7.0314	6.2318	1.7686		1.7596	1.0958
H15	2.5408	2.1469	4.1248	3.2664	3.5418	3.8881	5.7886	5.2089	5.9846	7.0314	6.8077	6.2318	1.7686	1.7596		1.0958
C16	2.1912	1.5018	3.5061	2.5606	2.8037	3.1343	5.0751	4.4812	5.3242	6.2318	6.2318	5.5345	1.0911	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.491	H1	C2	C16	114.569
C2	C4	H3	117.347	C2	C4	C6	126.292
C2	C16	H13	112.906	C2	C16	H14	110.505
C2	C16	H15	110.505	H3	C4	C6	116.361
C4	C2	C16	127.939	C4	C6	H5	116.361
C4	C6	C8	126.292	H5	C6	C8	117.347
C6	C8	H7	117.491	C6	C8	C12	127.939
H7	C8	C12	114.570	C8	C12	H9	112.906
C8	C12	H10	110.505	C8	C12	H11	110.505
H9	C12	H10	107.938	H9	C12	H11	107.938
H10	C12	H11	106.813	H13	C16	H14	107.938
H13	C16	H15	107.938	H14	C16	H15	106.813

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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