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	hartrees
Energy at 0K	-39.840225
Energy at 298.15K	-39.849661
Nuclear repulsion energy	112.414591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	3017	0.00
2	A_g	3087	3009	0.00
3	A_g	3069	2990	0.00
4	A_g	2969	2894	0.00
5	A_g	1700	1656	0.00
6	A_g	1516	1478	0.00
7	A_g	1436	1399	0.00
8	A_g	1363	1328	0.00
9	A_g	1325	1291	0.00
10	A_g	1196	1165	0.00
11	A_g	1109	1081	0.00
12	A_g	939	915	0.00
13	A_g	428	418	0.00
14	A_g	329	320	0.00
15	A_u	3030	2953	85.39
16	A_u	1503	1465	19.36
17	A_u	1075	1048	0.32
18	A_u	1033	1007	82.60
19	A_u	785	765	7.47
20	A_u	245	239	1.71
21	A_u	161	157	0.09
22	A_u	107	104	2.44
23	B_g	3030	2953	0.00
24	B_g	1503	1465	0.00
25	B_g	1079	1051	0.00
26	B_g	978	953	0.00
27	B_g	882	860	0.00
28	B_g	335	327	0.00
29	B_g	182	178	0.00
30	B_u	3103	3024	163.87
31	B_u	3089	3011	11.12
32	B_u	3069	2991	25.06
33	B_u	2968	2893	141.78
34	B_u	1659	1616	5.88
35	B_u	1512	1474	23.55
36	B_u	1433	1397	7.43
37	B_u	1339	1305	3.00
38	B_u	1275	1243	1.04
39	B_u	1095	1067	3.09
40	B_u	938	914	29.18
41	B_u	541	527	0.08
42	B_u	136	133	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	-3.024	0.000
C2	-1.139	3.024	0.000
C3	0.000	0.737	0.000
C4	0.000	-0.737	0.000
C5	-1.124	1.506	0.000
C6	1.124	-1.506	0.000
H7	0.120	-3.433	0.000
H8	-0.120	3.433	0.000
H9	1.665	-3.417	0.883
H10	1.665	-3.417	-0.883
H11	-1.665	3.417	0.883
H12	-1.665	3.417	-0.883
H13	0.979	1.226	0.000
H14	-0.979	-1.226	0.000
H15	-2.101	1.011	0.000
H16	2.101	-1.011	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4622	3.9293	2.5547	5.0640	1.5176	1.0975	6.5786	1.1010	1.1010	7.0802	7.0802	4.2527	2.7781	5.1744	2.2309
C2	6.4622		2.5547	3.9293	1.5176	5.0640	6.5786	1.0975	7.0802	7.0802	1.1010	1.1010	2.7781	4.2527	2.2309	5.1744
C3	3.9293	2.5547		1.4737	1.3626	2.5093	4.1718	2.6990	4.5618	4.5618	3.2768	3.2768	1.0945	2.1934	2.1185	2.7329
C4	2.5547	3.9293	1.4737		2.5093	1.3626	2.6990	4.1718	3.2768	3.2768	4.5618	4.5618	2.1934	1.0945	2.7329	2.1185
C5	5.0640	1.5176	1.3626	2.5093		3.7596	5.0940	2.1728	5.7275	5.7275	2.1736	2.1736	2.1224	2.7361	1.0946	4.0914
C6	1.5176	5.0640	2.5093	1.3626	3.7596		2.1728	5.0940	2.1736	2.1736	5.7275	5.7275	2.7361	2.1224	4.0914	1.0946
H7	1.0975	6.5786	4.1718	2.6990	5.0940	2.1728		6.8706	1.7794	1.7794	7.1343	7.1343	4.7376	2.4660	4.9684	3.1286
H8	6.5786	1.0975	2.6990	4.1718	2.1728	5.0940	6.8706		7.1343	7.1343	1.7794	1.7794	2.4660	4.7376	3.1286	4.9684
H9	1.1010	7.0802	4.5618	3.2768	5.7275	2.1736	1.7794	7.1343		1.7666	7.6028	7.8053	4.7760	3.5460	5.8798	2.6001
H10	1.1010	7.0802	4.5618	3.2768	5.7275	2.1736	1.7794	7.1343	1.7666		7.8053	7.6028	4.7760	3.5460	5.8798	2.6001
H11	7.0802	1.1010	3.2768	4.5618	2.1736	5.7275	7.1343	1.7794	7.6028	7.8053		1.7666	3.5460	4.7760	2.6001	5.8798
H12	7.0802	1.1010	3.2768	4.5618	2.1736	5.7275	7.1343	1.7794	7.8053	7.6028	1.7666		3.5460	4.7760	2.6001	5.8798
H13	4.2527	2.7781	1.0945	2.1934	2.1224	2.7361	4.7376	2.4660	4.7760	4.7760	3.5460	3.5460		3.1379	3.0874	2.5024
H14	2.7781	4.2527	2.1934	1.0945	2.7361	2.1224	2.4660	4.7376	3.5460	3.5460	4.7760	4.7760	3.1379		2.5024	3.0874
H15	5.1744	2.2309	2.1185	2.7329	1.0946	4.0914	4.9684	3.1286	5.8798	5.8798	2.6001	2.6001	3.0874	2.5024		4.6628
H16	2.2309	5.1744	2.7329	2.1185	4.0914	1.0946	3.1286	4.9684	2.6001	2.6001	5.8798	5.8798	2.5024	3.0874	4.6628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.914	C1	C6	H16	116.367
C2	C5	C3	124.914	C2	C5	H15	116.367
C3	C4	C6	124.385	C3	C4	H14	116.535
C3	C5	H15	118.719	C4	C3	C5	124.385
C4	C3	H13	116.535	C4	C6	H16	118.719
C5	C2	H8	111.369	C5	C2	H11	111.216
C5	C2	H12	111.216	C5	C3	H13	119.080
C6	C1	H7	111.369	C6	C1	H9	111.216
C6	C1	H10	111.216	C6	C4	H14	119.080
H7	C1	H9	108.072	H7	C1	H10	108.072
H8	C2	H11	108.072	H8	C2	H12	108.072
H9	C1	H10	106.700	H11	C2	H12	106.700

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

using model chemistry: B3LYP/CEP-121G

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	-0.610
2	C	-0.610
3	C	-0.058
4	C	-0.058
5	C	-0.061
6	C	-0.061
7	H	0.162
8	H	0.162
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.126
14	H	0.126
15	H	0.129
16	H	0.129

	x	y	z
x	12.645	-4.928	0.000
y	-4.928	16.449	0.000
z	0.000	0.000	6.517

<r²>	239.954
(<r²>)^1/2	15.490

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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