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	hartrees
Energy at 0K	-234.385200
Energy at 298.15K	-234.394502
HF Energy	-234.385200
Nuclear repulsion energy	207.695837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3057	3020	0.00
2	A_g	3042	3005	0.00
3	A_g	3035	2998	0.00
4	A_g	2947	2912	0.00
5	A_g	1666	1646	0.00
6	A_g	1441	1423	0.00
7	A_g	1360	1343	0.00
8	A_g	1309	1293	0.00
9	A_g	1280	1264	0.00
10	A_g	1169	1155	0.00
11	A_g	1096	1083	0.00
12	A_g	906	895	0.00
13	A_g	427	421	0.00
14	A_g	325	321	0.00
15	A_u	2992	2955	32.28
16	A_u	1423	1405	13.44
17	A_u	1019	1007	0.00
18	A_u	994	982	63.46
19	A_u	748	739	4.92
20	A_u	253	250	1.11
21	A_u	168	166	0.03
22	A_u	105	104	2.30
23	B_g	2991	2955	0.00
24	B_g	1423	1406	0.00
25	B_g	1021	1009	0.00
26	B_g	932	921	0.00
27	B_g	838	827	0.00
28	B_g	332	328	0.00
29	B_g	196	193	0.00
30	B_u	3060	3023	96.31
31	B_u	3048	3011	3.13
32	B_u	3034	2998	11.12
33	B_u	2947	2911	83.48
34	B_u	1639	1619	7.91
35	B_u	1434	1417	28.28
36	B_u	1356	1340	5.06
37	B_u	1287	1272	2.81
38	B_u	1220	1205	2.83
39	B_u	1065	1052	0.16
40	B_u	916	905	43.24
41	B_u	528	522	0.03
42	B_u	136	134	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.323	-3.174	0.000
C2	0.323	3.174	0.000
C3	0.323	0.650	0.000
C4	-0.323	-0.650	0.000
C5	-0.332	1.828	0.000
C6	0.332	-1.828	0.000
H7	-1.418	-3.088	0.000
H8	1.418	3.088	0.000
H9	-0.026	-3.764	0.882
H10	-0.026	-3.764	-0.882
H11	0.026	3.764	0.882
H12	0.026	3.764	-0.882
H13	1.419	0.652	0.000
H14	-1.419	-0.652	0.000
H15	-1.427	1.816	0.000
H16	1.427	-1.816	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3810	3.8778	2.5246	5.0024	1.4965	1.0985	6.4992	1.1018	1.1018	7.0025	7.0025	4.2039	2.7498	5.1105	2.2152
C2	6.3810		2.5246	3.8778	1.4965	5.0024	6.4992	1.0985	7.0025	7.0025	1.1018	1.1018	2.7498	4.2039	2.2152	5.1105
C3	3.8778	2.5246		1.4505	1.3479	2.4778	4.1226	2.6728	4.5141	4.5141	3.2503	3.2503	1.0961	2.1740	2.1026	2.7013
C4	2.5246	3.8778	1.4505		2.4778	1.3479	2.6728	4.1226	3.2503	3.2503	4.5141	4.5141	2.1740	1.0961	2.7013	2.1026
C5	5.0024	1.4965	1.3479	2.4778		3.7160	5.0345	2.1555	5.6694	5.6694	2.1569	2.1569	2.1085	2.7082	1.0957	4.0459
C6	1.4965	5.0024	2.4778	1.3479	3.7160		2.1555	5.0345	2.1569	2.1569	5.6694	5.6694	2.7082	2.1085	4.0459	1.0957
H7	1.0985	6.4992	4.1226	2.6728	5.0345	2.1555		6.7953	1.7812	1.7812	7.0573	7.0573	4.6938	2.4356	4.9033	3.1163
H8	6.4992	1.0985	2.6728	4.1226	2.1555	5.0345	6.7953		7.0573	7.0573	1.7812	1.7812	2.4356	4.6938	3.1163	4.9033
H9	1.1018	7.0025	4.5141	3.2503	5.6694	2.1569	1.7812	7.0573		1.7642	7.5278	7.7317	4.7292	3.5214	5.8199	2.5854
H10	1.1018	7.0025	4.5141	3.2503	5.6694	2.1569	1.7812	7.0573	1.7642		7.7317	7.5278	4.7292	3.5214	5.8199	2.5854
H11	7.0025	1.1018	3.2503	4.5141	2.1569	5.6694	7.0573	1.7812	7.5278	7.7317		1.7642	3.5214	4.7292	2.5854	5.8199
H12	7.0025	1.1018	3.2503	4.5141	2.1569	5.6694	7.0573	1.7812	7.7317	7.5278	1.7642		3.5214	4.7292	2.5854	5.8199
H13	4.2039	2.7498	1.0961	2.1740	2.1085	2.7082	4.6938	2.4356	4.7292	4.7292	3.5214	3.5214		3.1228	3.0744	2.4678
H14	2.7498	4.2039	2.1740	1.0961	2.7082	2.1085	2.4356	4.6938	3.5214	3.5214	4.7292	4.7292	3.1228		2.4678	3.0744
H15	5.1105	2.2152	2.1026	2.7013	1.0957	4.0459	4.9033	3.1163	5.8199	5.8199	2.5854	2.5854	3.0744	2.4678		4.6186
H16	2.2152	5.1105	2.7013	2.1026	4.0459	1.0957	3.1163	4.9033	2.5854	2.5854	5.8199	5.8199	2.4678	3.0744	4.6186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.054	C1	C6	H16	116.578
C2	C5	C3	125.054	C2	C5	H15	116.578
C3	C4	C6	124.564	C3	C4	H14	116.545
C3	C5	H15	118.368	C4	C3	C5	124.564
C4	C3	H13	116.545	C4	C6	H16	118.368
C5	C2	H8	111.406	C5	C2	H11	111.320
C5	C2	H12	111.320	C5	C3	H13	118.890
C6	C1	H7	111.406	C6	C1	H9	111.320
C6	C1	H10	111.320	C6	C4	H14	118.890
H7	C1	H9	108.102	H7	C1	H10	108.102
H8	C2	H11	108.102	H8	C2	H12	108.102
H9	C1	H10	106.380	H11	C2	H12	106.380

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.204
2	C	-0.204
3	C	-0.077
4	C	-0.077
5	C	-0.081
6	C	-0.081
7	H	0.075
8	H	0.075
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.051
14	H	0.051
15	H	0.062
16	H	0.062

	x	y	z
x	10.081	-0.775	0.000
y	-0.775	21.180	0.000
z	0.000	0.000	7.776

<r²>	291.703
(<r²>)^1/2	17.079

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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