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	hartrees
Energy at 0K	-230.193191
Energy at 298.15K	-230.202626
Nuclear repulsion energy	208.180319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3753	3064	0.00
2	A_g	3710	3030	0.00
3	A_g	3699	3020	0.00
4	A_g	3557	2904	0.00
5	A_g	2098	1713	0.00
6	A_g	1829	1493	0.00
7	A_g	1732	1414	0.00
8	A_g	1586	1295	0.00
9	A_g	1547	1263	0.00
10	A_g	1368	1117	0.00
11	A_g	1274	1040	0.00
12	A_g	1094	893	0.00
13	A_g	480	392	0.00
14	A_g	370	302	0.00
15	A_u	3722	3039	1.78
16	A_u	1820	1486	4.75
17	A_u	1273	1040	0.10
18	A_u	1239	1011	21.45
19	A_u	893	729	1.41
20	A_u	237	193	0.60
21	A_u	159	130	0.04
22	A_u	102	83	0.45
23	B_g	3722	3039	0.00
24	B_g	1820	1486	0.00
25	B_g	1275	1041	0.00
26	B_g	1205	984	0.00
27	B_g	1014	828	0.00
28	B_g	388	316	0.00
29	B_g	176	143	0.00
30	B_u	3753	3064	1.34
31	B_u	3713	3031	2.61
32	B_u	3696	3018	87.18
33	B_u	3557	2904	6.15
34	B_u	2050	1674	5.73
35	B_u	1828	1492	5.43
36	B_u	1725	1408	34.71
37	B_u	1550	1265	1.90
38	B_u	1476	1205	13.65
39	B_u	1276	1042	3.42
40	B_u	1102	900	6.21
41	B_u	612	499	0.02
42	B_u	156	127	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	-3.181	0.000
C2	0.324	3.181	0.000
C3	0.327	0.667	0.000
C4	-0.327	-0.667	0.000
C5	-0.327	1.809	0.000
C6	0.327	-1.809	0.000
H7	-1.407	-3.098	0.000
H8	1.407	3.098	0.000
H9	-0.023	-3.750	0.878
H10	-0.023	-3.750	-0.878
H11	0.023	3.750	0.878
H12	0.023	3.750	-0.878
H13	1.411	0.662	0.000
H14	-1.411	-0.662	0.000
H15	-1.412	1.808	0.000
H16	1.412	-1.808	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3958	3.9034	2.5142	4.9906	1.5191	1.0853	6.5138	1.0883	1.0883	6.9952	6.9952	4.2173	2.7436	5.1065	2.2138
C2	6.3958		2.5142	3.9034	1.5191	4.9906	6.5138	1.0853	6.9952	6.9952	1.0883	1.0883	2.7436	4.2173	2.2138	5.1065
C3	3.9034	2.5142		1.4864	1.3163	2.4764	4.1455	2.6598	4.5170	4.5170	3.2195	3.2195	1.0839	2.1885	2.0800	2.7024
C4	2.5142	3.9034	1.4864		2.4764	1.3163	2.6598	4.1455	3.2195	3.2195	4.5170	4.5170	2.1885	1.0839	2.7024	2.0800
C5	4.9906	1.5191	1.3163	2.4764		3.6771	5.0247	2.1605	5.6361	5.6361	2.1584	2.1584	2.0827	2.6987	1.0846	4.0136
C6	1.5191	4.9906	2.4764	1.3163	3.6771		2.1605	5.0247	2.1584	2.1584	5.6361	5.6361	2.6987	2.0827	4.0136	1.0846
H7	1.0853	6.5138	4.1455	2.6598	5.0247	2.1605		6.8052	1.7634	1.7634	7.0505	7.0505	4.6990	2.4360	4.9063	3.0997
H8	6.5138	1.0853	2.6598	4.1455	2.1605	5.0247	6.8052		7.0505	7.0505	1.7634	1.7634	2.4360	4.6990	3.0997	4.9063
H9	1.0883	6.9952	4.5170	3.2195	5.6361	2.1584	1.7634	7.0505		1.7552	7.4998	7.7024	4.7215	3.4973	5.7957	2.5688
H10	1.0883	6.9952	4.5170	3.2195	5.6361	2.1584	1.7634	7.0505	1.7552		7.7024	7.4998	4.7215	3.4973	5.7957	2.5688
H11	6.9952	1.0883	3.2195	4.5170	2.1584	5.6361	7.0505	1.7634	7.4998	7.7024		1.7552	3.4973	4.7215	2.5688	5.7957
H12	6.9952	1.0883	3.2195	4.5170	2.1584	5.6361	7.0505	1.7634	7.7024	7.4998	1.7552		3.4973	4.7215	2.5688	5.7957
H13	4.2173	2.7436	1.0839	2.1885	2.0827	2.6987	4.6990	2.4360	4.7215	4.7215	3.4973	3.4973		3.1177	3.0467	2.4703
H14	2.7436	4.2173	2.1885	1.0839	2.6987	2.0827	2.4360	4.6990	3.4973	3.4973	4.7215	4.7215	3.1177		2.4703	3.0467
H15	5.1065	2.2138	2.0800	2.7024	1.0846	4.0136	4.9063	3.0997	5.7957	5.7957	2.5688	2.5688	3.0467	2.4703		4.5880
H16	2.2138	5.1065	2.7024	2.0800	4.0136	1.0846	3.0997	4.9063	2.5688	2.5688	5.7957	5.7957	2.4703	3.0467	4.5880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.772	C1	C6	H16	115.468
C2	C5	C3	124.772	C2	C5	H15	115.468
C3	C4	C6	124.047	C3	C4	H14	115.867
C3	C5	H15	119.760	C4	C3	C5	124.047
C4	C3	H13	115.867	C4	C6	H16	119.760
C5	C2	H8	111.012	C5	C2	H11	110.664
C5	C2	H12	110.664	C5	C3	H13	120.086
C6	C1	H7	111.012	C6	C1	H9	110.664
C6	C1	H10	110.664	C6	C4	H14	120.086
H7	C1	H9	108.447	H7	C1	H10	108.447
H8	C2	H11	108.447	H8	C2	H12	108.447
H9	C1	H10	107.495	H11	C2	H12	107.495

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

using model chemistry: HF/STO-3G

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	-0.185
2	C	-0.185
3	C	-0.069
4	C	-0.069
5	C	-0.052
6	C	-0.052
7	H	0.064
8	H	0.064
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.065
13	H	0.055
14	H	0.055
15	H	0.055
16	H	0.055

	x	y	z
x	4.851	-1.417	0.000
y	-1.417	10.492	0.000
z	0.000	0.000	2.249

<r²>	289.847
(<r²>)^1/2	17.025

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

using model chemistry: HF/STO-3G

States and conformations

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