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	hartrees
Energy at 0K	-234.564883
Energy at 298.15K	-234.574191
HF Energy	-234.564883
Nuclear repulsion energy	207.992406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3070	3023	0.00
2	A_g	3057	3011	0.00
3	A_g	3042	2995	0.00
4	A_g	2956	2910	0.00
5	A_g	1671	1645	0.00
6	A_g	1463	1441	0.00
7	A_g	1382	1361	0.00
8	A_g	1331	1310	0.00
9	A_g	1296	1276	0.00
10	A_g	1176	1158	0.00
11	A_g	1093	1076	0.00
12	A_g	918	904	0.00
13	A_g	429	422	0.00
14	A_g	329	324	0.00
15	A_u	2995	2950	44.73
16	A_u	1446	1424	11.44
17	A_u	1035	1019	0.13
18	A_u	1002	987	68.33
19	A_u	751	739	4.31
20	A_u	246	242	0.96
21	A_u	156	154	0.06
22	A_u	99	97	2.22
23	B_g	2995	2949	0.00
24	B_g	1446	1424	0.00
25	B_g	1038	1022	0.00
26	B_g	939	925	0.00
27	B_g	840	827	0.00
28	B_g	329	324	0.00
29	B_g	185	182	0.00
30	B_u	3074	3027	113.45
31	B_u	3061	3014	3.20
32	B_u	3042	2995	20.34
33	B_u	2955	2910	112.30
34	B_u	1643	1617	6.85
35	B_u	1457	1435	24.97
36	B_u	1380	1358	6.06
37	B_u	1307	1287	2.83
38	B_u	1241	1222	4.12
39	B_u	1071	1055	0.50
40	B_u	921	907	37.71
41	B_u	537	528	0.05
42	B_u	136	134	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	-3.171	0.000
C2	0.321	3.171	0.000
C3	0.321	0.649	0.000
C4	-0.321	-0.649	0.000
C5	-0.332	1.825	0.000
C6	0.332	-1.825	0.000
H7	-1.412	-3.088	0.000
H8	1.412	3.088	0.000
H9	-0.023	-3.758	0.879
H10	-0.023	-3.758	-0.879
H11	0.023	3.758	0.879
H12	0.023	3.758	-0.879
H13	1.413	0.653	0.000
H14	-1.413	-0.653	0.000
H15	-1.423	1.813	0.000
H16	1.423	-1.813	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3749	3.8740	2.5220	4.9966	1.4958	1.0945	6.4946	1.0984	1.0984	6.9937	6.9937	4.1991	2.7444	5.1048	2.2105
C2	6.3749		2.5220	3.8740	1.4958	4.9966	6.4946	1.0945	6.9937	6.9937	1.0984	1.0984	2.7444	4.1991	2.2105	5.1048
C3	3.8740	2.5220		1.4483	1.3450	2.4746	4.1193	2.6717	4.5077	4.5077	3.2448	3.2448	1.0918	2.1682	2.0966	2.6978
C4	2.5220	3.8740	1.4483		2.4746	1.3450	2.6717	4.1193	3.2448	3.2448	4.5077	4.5077	2.1682	1.0918	2.6978	2.0966
C5	4.9966	1.4958	1.3450	2.4746		3.7105	5.0306	2.1530	5.6610	5.6610	2.1531	2.1531	2.1016	2.7040	1.0914	4.0396
C6	1.4958	4.9966	2.4746	1.3450	3.7105		2.1530	5.0306	2.1531	2.1531	5.6610	5.6610	2.7040	2.1016	4.0396	1.0914
H7	1.0945	6.4946	4.1193	2.6717	5.0306	2.1530		6.7909	1.7755	1.7755	7.0502	7.0502	4.6878	2.4345	4.9009	3.1087
H8	6.4946	1.0945	2.6717	4.1193	2.1530	5.0306	6.7909		7.0502	7.0502	1.7755	1.7755	2.4345	4.6878	3.1087	4.9009
H9	1.0984	6.9937	4.5077	3.2448	5.6610	2.1531	1.7755	7.0502		1.7583	7.5171	7.7200	4.7221	3.5137	5.8117	2.5785
H10	1.0984	6.9937	4.5077	3.2448	5.6610	2.1531	1.7755	7.0502	1.7583		7.7200	7.5171	4.7221	3.5137	5.8117	2.5785
H11	6.9937	1.0984	3.2448	4.5077	2.1531	5.6610	7.0502	1.7755	7.5171	7.7200		1.7583	3.5137	4.7221	2.5785	5.8117
H12	6.9937	1.0984	3.2448	4.5077	2.1531	5.6610	7.0502	1.7755	7.7200	7.5171	1.7583		3.5137	4.7221	2.5785	5.8117
H13	4.1991	2.7444	1.0918	2.1682	2.1016	2.7040	4.6878	2.4345	4.7221	4.7221	3.5137	3.5137		3.1127	3.0638	2.4664
H14	2.7444	4.1991	2.1682	1.0918	2.7040	2.1016	2.4345	4.6878	3.5137	3.5137	4.7221	4.7221	3.1127		2.4664	3.0638
H15	5.1048	2.2105	2.0966	2.6978	1.0914	4.0396	4.9009	3.1087	5.8117	5.8117	2.5785	2.5785	3.0638	2.4664		4.6099
H16	2.2105	5.1048	2.6978	2.0966	4.0396	1.0914	3.1087	4.9009	2.5785	2.5785	5.8117	5.8117	2.4664	3.0638	4.6099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.103	C1	C6	H16	116.515
C2	C5	C3	125.103	C2	C5	H15	116.515
C3	C4	C6	124.681	C3	C4	H14	116.507
C3	C5	H15	118.383	C4	C3	C5	124.681
C4	C3	H13	116.507	C4	C6	H16	118.383
C5	C2	H8	111.501	C5	C2	H11	111.267
C5	C2	H12	111.267	C5	C3	H13	118.812
C6	C1	H7	111.501	C6	C1	H9	111.267
C6	C1	H10	111.267	C6	C4	H14	118.812
H7	C1	H9	108.128	H7	C1	H10	108.128
H8	C2	H11	108.128	H8	C2	H12	108.128
H9	C1	H10	106.336	H11	C2	H12	106.336

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

using model chemistry: B97D3/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.450
2	C	-0.450
3	C	0.120
4	C	0.120
5	C	-0.326
6	C	-0.326
7	H	0.179
8	H	0.179
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.081
14	H	0.081
15	H	0.110
16	H	0.110

	x	y	z
x	10.420	-0.703	0.000
y	-0.703	21.431	0.000
z	0.000	0.000	8.456

<r²>	291.192
(<r²>)^1/2	17.064

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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