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	hartrees
Energy at 0K	-156.172827
Energy at 298.15K	-156.180813
HF Energy	-156.172827
Nuclear repulsion energy	116.486667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	2960	0.00
2	A_g	3227	2925	0.00
3	A_g	3152	2857	0.00
4	A_g	1881	1705	0.00
5	A_g	1606	1456	0.00
6	A_g	1540	1396	0.00
7	A_g	1441	1306	0.00
8	A_g	1256	1139	0.00
9	A_g	929	842	0.00
10	A_g	533	483	0.00
11	A_u	3193	2894	70.15
12	A_u	1597	1447	11.91
13	A_u	1166	1057	9.07
14	A_u	1095	993	38.03
15	A_u	265	240	3.86
16	A_u	189	171	0.91
17	B_g	3193	2894	0.00
18	B_g	1597	1448	0.00
19	B_g	1180	1070	0.00
20	B_g	840	761	0.00
21	B_g	245	222	0.00
22	B_u	3273	2967	74.57
23	B_u	3224	2923	38.13
24	B_u	3152	2857	90.69
25	B_u	1613	1462	17.51
26	B_u	1537	1393	4.07
27	B_u	1441	1306	4.10
28	B_u	1134	1028	1.10
29	B_u	1059	960	11.87
30	B_u	303	275	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.573	0.000
C2	-0.322	-0.573	0.000
C3	-0.322	1.927	0.000
C4	0.322	-1.927	0.000
H5	1.401	0.563	0.000
H6	-1.401	-0.563	0.000
H7	-1.402	1.851	0.000
H8	1.402	-1.851	0.000
H9	-0.023	2.498	0.873
H10	-0.023	2.498	-0.873
H11	0.023	-2.498	0.873
H12	0.023	-2.498	-0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3152	1.4996	2.5002	1.0783	2.0637	2.1464	2.6537	2.1417	2.1417	3.2070	3.2070
C2	1.3152		2.5002	1.4996	2.0637	1.0783	2.6537	2.1464	3.2070	3.2070	2.1417	2.1417
C3	1.4996	2.5002		3.9076	2.1977	2.7132	1.0825	4.1530	1.0852	1.0852	4.5237	4.5237
C4	2.5002	1.4996	3.9076		2.7132	2.1977	4.1530	1.0825	4.5237	4.5237	1.0852	1.0852
H5	1.0783	2.0637	2.1977	2.7132		3.0189	3.0847	2.4137	2.5562	2.5562	3.4683	3.4683
H6	2.0637	1.0783	2.7132	2.1977	3.0189		2.4137	3.0847	3.4683	3.4683	2.5562	2.5562
H7	2.1464	2.6537	1.0825	4.1530	3.0847	2.4137		4.6442	1.7559	1.7559	4.6592	4.6592
H8	2.6537	2.1464	4.1530	1.0825	2.4137	3.0847	4.6442		4.6592	4.6592	1.7559	1.7559
H9	2.1417	3.2070	1.0852	4.5237	2.5562	3.4683	1.7559	4.6592		1.7454	4.9968	5.2928
H10	2.1417	3.2070	1.0852	4.5237	2.5562	3.4683	1.7559	4.6592	1.7454		5.2928	4.9968
H11	3.2070	2.1417	4.5237	1.0852	3.4683	2.5562	4.6592	1.7559	4.9968	5.2928		1.7454
H12	3.2070	2.1417	4.5237	1.0852	3.4683	2.5562	4.6592	1.7559	5.2928	4.9968	1.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.176	C1	C2	H6	118.807
C1	C3	H7	111.434	C1	C3	H9	110.893
C1	C3	H10	110.893	C2	C1	C3	125.176
C2	C1	H5	118.807	C2	C4	H8	111.434
C2	C4	H11	110.893	C2	C4	H12	110.893
C3	C1	H5	116.017	C4	C2	H6	116.017
H7	C3	H9	108.196	H7	C3	H10	108.196
H8	C4	H11	108.196	H8	C4	H12	108.196
H9	C3	H10	107.068	H11	C4	H12	107.068

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

using model chemistry: HF/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	-0.091
2	C	-0.091
3	C	-0.123
4	C	-0.123
5	H	0.043
6	H	0.043
7	H	0.055
8	H	0.055
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058

	x	y	z
x	6.545	0.481	0.000
y	0.481	9.630	0.000
z	0.000	0.000	5.555

<r²>	111.108
(<r²>)^1/2	10.541

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

using model chemistry: HF/Def2TZVPP

States and conformations

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