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	hartrees
Energy at 0K	-233.839077
Energy at 298.15K	-233.848450
HF Energy	-232.991336
Nuclear repulsion energy	213.078609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3038	60.67
2	A'	3232	3032	0.00
3	A'	3211	3013	0.00
4	A'	3204	3007	37.06
5	A'	3198	3000	2.11
6	A'	3191	2994	0.00
7	A'	3097	2906	46.54
8	A'	3097	2906	0.00
9	A'	1798	1687	0.00
10	A'	1735	1628	7.79
11	A'	1555	1459	0.00
12	A'	1553	1457	15.26
13	A'	1521	1427	0.00
14	A'	1487	1396	9.73
15	A'	1474	1383	0.00
16	A'	1422	1334	5.28
17	A'	1351	1267	0.00
18	A'	1313	1232	0.45
19	A'	1210	1136	0.00
20	A'	1128	1058	0.70
21	A'	1040	976	0.00
22	A'	962	902	21.17
23	A'	947	889	0.00
24	A'	649	609	0.00
25	A'	532	499	13.76
26	A'	284	267	0.00
27	A'	196	184	0.19
28	A"	3154	2959	40.27
29	A"	3154	2959	0.00
30	A"	1544	1448	0.00
31	A"	1544	1448	12.67
32	A"	1098	1030	0.00
33	A"	1096	1029	1.43
34	A"	1005	943	0.26
35	A"	972	912	0.00
36	A"	807	757	0.00
37	A"	705	662	62.95
38	A"	469	440	0.00
39	A"	308	289	0.01
40	A"	103	97	0.00
41	A"	95	89	0.58
42	A"	46	43	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.927	2.601	0.000
C2	-1.087	1.522	0.000
H3	0.973	1.219	0.000
C4	0.000	0.732	0.000
H5	-0.973	-1.219	0.000
C6	0.000	-0.732	0.000
H7	0.927	-2.601	0.000
C8	1.087	-1.522	0.000
H9	2.655	-0.019	0.000
H10	3.044	-1.504	0.881
H11	3.044	-1.504	-0.881
C12	2.530	-1.104	0.000
H13	-2.655	0.019	0.000
H14	-3.044	1.504	0.881
H15	-3.044	1.504	-0.881
C16	-2.530	1.104	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0898	2.3494	2.0855	3.8200	3.4596	5.5218	4.5887	4.4378	5.7789	5.7789	5.0670	3.1061	2.5414	2.5414	2.1928
C2	1.0898		2.0824	1.3437	2.7441	2.5033	4.5887	3.7413	4.0470	5.1963	5.1963	4.4698	2.1721	2.1463	2.1463	1.5024
H3	2.3494	2.0824		1.0882	3.1201	2.1809	3.8200	2.7440	2.0885	3.5330	3.5330	2.7965	3.8214	4.1225	4.1225	3.5050
C4	2.0855	1.3437	1.0882		2.1809	1.4650	3.4596	2.5033	2.7593	3.8788	3.8788	3.1262	2.7490	3.2616	3.2616	2.5570
H5	3.8200	2.7441	3.1201	2.1809		1.0882	2.3494	2.0824	3.8214	4.1225	4.1225	3.5050	2.0885	3.5330	3.5330	2.7965
C6	3.4596	2.5033	2.1809	1.4650	1.0882		2.0855	1.3437	2.7490	3.2615	3.2615	2.5570	2.7593	3.8789	3.8789	3.1262
H7	5.5218	4.5887	3.8200	3.4596	2.3494	2.0855		1.0898	3.1061	2.5414	2.5414	2.1928	4.4379	5.7789	5.7789	5.0670
C8	4.5887	3.7413	2.7440	2.5033	2.0824	1.3437	1.0898		2.1721	2.1463	2.1463	1.5024	4.0470	5.1964	5.1964	4.4699
H9	4.4378	4.0470	2.0885	2.7593	3.8214	2.7490	3.1061	2.1721		1.7702	1.7702	1.0919	5.3099	5.9644	5.9644	5.3050
H10	5.7789	5.1963	3.5330	3.8788	4.1225	3.2615	2.5414	2.1463	1.7702		1.7628	1.0961	5.9644	6.7906	7.0157	6.2167
H11	5.7789	5.1963	3.5330	3.8788	4.1225	3.2615	2.5414	2.1463	1.7702	1.7628		1.0961	5.9644	7.0157	6.7906	6.2167
C12	5.0670	4.4698	2.7965	3.1262	3.5050	2.5570	2.1928	1.5024	1.0919	1.0961	1.0961		5.3050	6.2167	6.2167	5.5205
H13	3.1061	2.1721	3.8214	2.7490	2.0885	2.7593	4.4379	4.0470	5.3099	5.9644	5.9644	5.3050		1.7702	1.7702	1.0918
H14	2.5414	2.1463	4.1225	3.2616	3.5330	3.8789	5.7789	5.1964	5.9644	6.7906	7.0157	6.2167	1.7702		1.7628	1.0961
H15	2.5414	2.1463	4.1225	3.2616	3.5330	3.8789	5.7789	5.1964	5.9644	7.0157	6.7906	6.2167	1.7702	1.7628		1.0961
C16	2.1928	1.5024	3.5050	2.5570	2.7965	3.1262	5.0670	4.4699	5.3050	6.2167	6.2167	5.5205	1.0918	1.0961	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.579	H1	C2	C16	114.603
C2	C4	H3	117.420	C2	C4	C6	126.010
C2	C16	H13	112.747	C2	C16	H14	110.405
C2	C16	H15	110.405	H3	C4	C6	116.569
C4	C2	C16	127.817	C4	C6	H5	116.570
C4	C6	C8	126.010	H5	C6	C8	117.420
C6	C8	H7	117.580	C6	C8	C12	127.817
H7	C8	C12	114.603	C8	C12	H9	112.747
C8	C12	H10	110.405	C8	C12	H11	110.405
H9	C12	H10	108.010	H9	C12	H11	108.010
H10	C12	H11	107.057	H13	C16	H14	108.010
H13	C16	H15	108.010	H14	C16	H15	107.057

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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