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	hartrees
Energy at 0K	-156.181489
Energy at 298.15K	-156.189300
HF Energy	-156.181489
Nuclear repulsion energy	115.735352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3043	0.00
2	A_g	3137	3022	0.00
3	A_g	3051	2939	0.00
4	A_g	1768	1703	0.00
5	A_g	1552	1495	0.00
6	A_g	1462	1409	0.00
7	A_g	1374	1324	0.00
8	A_g	1195	1151	0.00
9	A_g	895	862	0.00
10	A_g	518	499	0.00
11	A_u	3104	2990	37.93
12	A_u	1546	1489	21.12
13	A_u	1107	1067	2.31
14	A_u	1021	983	46.26
15	A_u	248	239	5.21
16	A_u	179	172	1.44
17	B_g	3104	2990	0.00
18	B_g	1547	1490	0.00
19	B_g	1110	1070	0.00
20	B_g	779	751	0.00
21	B_g	230	221	0.00
22	B_u	3170	3054	53.16
23	B_u	3137	3021	12.78
24	B_u	3050	2938	48.42
25	B_u	1561	1504	22.77
26	B_u	1462	1408	13.22
27	B_u	1370	1320	1.84
28	B_u	1085	1045	0.28
29	B_u	1030	992	23.21
30	B_u	291	280	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.579	0.000
C2	-0.328	-0.579	0.000
C3	-0.328	1.932	0.000
C4	0.328	-1.932	0.000
H5	1.419	0.573	0.000
H6	-1.419	-0.573	0.000
H7	-1.419	1.838	0.000
H8	1.419	-1.838	0.000
H9	-0.032	2.513	0.884
H10	-0.032	2.513	-0.884
H11	0.032	-2.513	0.884
H12	0.032	-2.513	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3317	1.5031	2.5112	1.0905	2.0923	2.1534	2.6521	2.1560	2.1560	3.2294	3.2294
C2	1.3317		2.5112	1.5031	2.0923	1.0905	2.6521	2.1534	3.2294	3.2294	2.1560	2.1560
C3	1.5031	2.5112		3.9188	2.2131	2.7315	1.0953	4.1549	1.0982	1.0982	4.5456	4.5456
C4	2.5112	1.5031	3.9188		2.7315	2.2131	4.1549	1.0953	4.5456	4.5456	1.0982	1.0982
H5	1.0905	2.0923	2.2131	2.7315		3.0595	3.1071	2.4105	2.5787	2.5787	3.4959	3.4959
H6	2.0923	1.0905	2.7315	2.2131	3.0595		2.4105	3.1071	3.4959	3.4959	2.5787	2.5787
H7	2.1534	2.6521	1.0953	4.1549	3.1071	2.4105		4.6442	1.7777	1.7777	4.6706	4.6706
H8	2.6521	2.1534	4.1549	1.0953	2.4105	3.1071	4.6442		4.6706	4.6706	1.7777	1.7777
H9	2.1560	3.2294	1.0982	4.5456	2.5787	3.4959	1.7777	4.6706		1.7679	5.0255	5.3274
H10	2.1560	3.2294	1.0982	4.5456	2.5787	3.4959	1.7777	4.6706	1.7679		5.3274	5.0255
H11	3.2294	2.1560	4.5456	1.0982	3.4959	2.5787	4.6706	1.7777	5.0255	5.3274		1.7679
H12	3.2294	2.1560	4.5456	1.0982	3.4959	2.5787	4.6706	1.7777	5.3274	5.0255	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.600	C1	C2	H6	119.163
C1	C3	H7	110.962	C1	C3	H9	110.995
C1	C3	H10	110.995	C2	C1	C3	124.600
C2	C1	H5	119.163	C2	C4	H8	110.962
C2	C4	H11	110.995	C2	C4	H12	110.995
C3	C1	H5	116.237	C4	C2	H6	116.237
H7	C3	H9	108.275	H7	C3	H10	108.275
H8	C4	H11	108.275	H8	C4	H12	108.275
H9	C3	H10	107.199	H11	C4	H12	107.199

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)

using model chemistry: HSEh1PBE/3-21G

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	-0.195
2	C	-0.195
3	C	-0.672
4	C	-0.672
5	H	0.201
6	H	0.201
7	H	0.218
8	H	0.218
9	H	0.224
10	H	0.224
11	H	0.224
12	H	0.224

	x	y	z
x	5.622	0.444	0.000
y	0.444	8.516	0.000
z	0.000	0.000	3.904

<r²>	111.451
(<r²>)^1/2	10.557

All results from a given calculation for CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)