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	hartrees
Energy at 0K	-234.595730
Energy at 298.15K	-234.605224
Nuclear repulsion energy	208.094850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3031	0.00
2	A_g	3153	3022	0.00
3	A_g	3139	3008	0.00
4	A_g	3038	2911	0.00
5	A_g	1754	1681	0.00
6	A_g	1472	1411	0.00
7	A_g	1399	1340	0.00
8	A_g	1348	1292	0.00
9	A_g	1320	1265	0.00
10	A_g	1204	1153	0.00
11	A_g	1134	1087	0.00
12	A_g	931	892	0.00
13	A_g	438	420	0.00
14	A_g	338	324	0.00
15	A_u	3098	2969	34.68
16	A_u	1452	1392	14.11
17	A_u	1051	1007	0.81
18	A_u	1027	984	73.47
19	A_u	775	743	4.34
20	A_u	258	247	1.02
21	A_u	168	161	0.12
22	A_u	107	102	2.32
23	B_g	3098	2969	0.00
24	B_g	1453	1392	0.00
25	B_g	1053	1009	0.00
26	B_g	973	933	0.00
27	B_g	870	834	0.00
28	B_g	345	330	0.00
29	B_g	198	190	0.00
30	B_u	3166	3034	90.10
31	B_u	3157	3026	3.92
32	B_u	3139	3008	14.67
33	B_u	3038	2911	89.05
34	B_u	1714	1642	6.57
35	B_u	1466	1405	25.50
36	B_u	1392	1334	6.31
37	B_u	1328	1273	2.63
38	B_u	1257	1204	2.51
39	B_u	1101	1055	0.05
40	B_u	944	905	38.55
41	B_u	546	523	0.06
42	B_u	141	135	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	-3.167	0.000
C2	0.325	3.167	0.000
C3	0.325	0.649	0.000
C4	-0.325	-0.649	0.000
C5	-0.326	1.824	0.000
C6	0.326	-1.824	0.000
H7	-1.418	-3.083	0.000
H8	1.418	3.083	0.000
H9	-0.025	-3.753	0.881
H10	-0.025	-3.753	-0.881
H11	0.025	3.753	0.881
H12	0.025	3.753	-0.881
H13	1.419	0.651	0.000
H14	-1.419	-0.651	0.000
H15	-1.421	1.811	0.000
H16	1.421	-1.811	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3666	3.8710	2.5173	4.9906	1.4923	1.0967	6.4877	1.1001	1.1001	6.9843	6.9843	4.1970	2.7438	5.0971	2.2099
C2	6.3666		2.5173	3.8710	1.4923	4.9906	6.4877	1.0967	6.9843	6.9843	1.1001	1.1001	2.7438	4.1970	2.2099	5.0971
C3	3.8710	2.5173		1.4522	1.3428	2.4733	4.1189	2.6675	4.5034	4.5034	3.2401	3.2401	1.0947	2.1755	2.0967	2.6936
C4	2.5173	3.8710	1.4522		2.4733	1.3428	2.6675	4.1189	3.2401	3.2401	4.5034	4.5034	2.1755	1.0947	2.6936	2.0967
C5	4.9906	1.4923	1.3428	2.4733		3.7057	5.0265	2.1511	5.6540	5.6540	2.1498	2.1498	2.1033	2.7053	1.0944	4.0331
C6	1.4923	4.9906	2.4733	1.3428	3.7057		2.1511	5.0265	2.1498	2.1498	5.6540	5.6540	2.7053	2.1033	4.0331	1.0944
H7	1.0967	6.4877	4.1189	2.6675	5.0265	2.1511		6.7863	1.7793	1.7793	7.0416	7.0416	4.6893	2.4318	4.8938	3.1105
H8	6.4877	1.0967	2.6675	4.1189	2.1511	5.0265	6.7863		7.0416	7.0416	1.7793	1.7793	2.4318	4.6893	3.1105	4.8938
H9	1.1001	6.9843	4.5034	3.2401	5.6540	2.1498	1.7793	7.0416		1.7628	7.5060	7.7102	4.7177	3.5134	5.8037	2.5765
H10	1.1001	6.9843	4.5034	3.2401	5.6540	2.1498	1.7793	7.0416	1.7628		7.7102	7.5060	4.7177	3.5134	5.8037	2.5765
H11	6.9843	1.1001	3.2401	4.5034	2.1498	5.6540	7.0416	1.7793	7.5060	7.7102		1.7628	3.5134	4.7177	2.5765	5.8037
H12	6.9843	1.1001	3.2401	4.5034	2.1498	5.6540	7.0416	1.7793	7.7102	7.5060	1.7628		3.5134	4.7177	2.5765	5.8037
H13	4.1970	2.7438	1.0947	2.1755	2.1033	2.7053	4.6893	2.4318	4.7177	4.7177	3.5134	3.5134		3.1230	3.0680	2.4619
H14	2.7438	4.1970	2.1755	1.0947	2.7053	2.1033	2.4318	4.6893	3.5134	3.5134	4.7177	4.7177	3.1230		2.4619	3.0680
H15	5.0971	2.2099	2.0967	2.6936	1.0944	4.0331	4.8938	3.1105	5.8037	5.8037	2.5765	2.5765	3.0680	2.4619		4.6037
H16	2.2099	5.0971	2.6936	2.0967	4.0331	1.0944	3.1105	4.8938	2.5765	2.5765	5.8037	5.8037	2.4619	3.0680	4.6037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.134	C1	C6	H16	116.529
C2	C5	C3	125.134	C2	C5	H15	116.529
C3	C4	C6	124.431	C3	C4	H14	116.636
C3	C5	H15	118.337	C4	C3	C5	124.431
C4	C3	H13	116.636	C4	C6	H16	118.337
C5	C2	H8	111.465	C5	C2	H11	111.150
C5	C2	H12	111.150	C5	C3	H13	118.933
C6	C1	H7	111.465	C6	C1	H9	111.150
C6	C1	H10	111.150	C6	C4	H14	118.933
H7	C1	H9	108.190	H7	C1	H10	108.190
H8	C2	H11	108.190	H8	C2	H12	108.190
H9	C1	H10	106.498	H11	C2	H12	106.498

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.046
2	C	0.046
3	C	1.658
4	C	1.658
5	C	-0.178
6	C	-0.178
7	H	-0.241
8	H	-0.241
9	H	0.044
10	H	0.044
11	H	0.044
12	H	0.044
13	H	-0.691
14	H	-0.691
15	H	-0.682
16	H	-0.682

	x	y	z
x	10.068	-0.841	0.000
y	-0.841	20.355	0.000
z	0.000	0.000	8.249

<r²>	290.430
(<r²>)^1/2	17.042

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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