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	hartrees
Energy at 0K	-156.065993
Energy at 298.15K	-156.073943
Nuclear repulsion energy	115.714092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	2995	0.00
2	A	3283	2956	0.00
3	A	3188	2870	0.00
4	A	1880	1693	0.00
5	A	1642	1479	0.00
6	A	1573	1416	0.00
7	A	1457	1312	0.00
8	A	1278	1150	0.00
9	A	945	851	0.00
10	A	537	483	0.00
11	A	3253	2929	105.82
12	A	1633	1471	21.04
13	A	1189	1071	2.62
14	A	1112	1001	55.14
15	A	267	240	6.45
16	A	174	157	1.05
17	A	3252	2928	0.00
18	A	1634	1471	0.00
19	A	1204	1084	0.00
20	A	860	774	0.00
21	A	223	201	0.00
22	A	3335	3003	104.90
23	A	3281	2954	57.16
24	A	3186	2869	121.02
25	A	1647	1483	26.06
26	A	1571	1415	10.12
27	A	1462	1317	0.44
28	A	1155	1040	0.28
29	A	1091	982	15.76
30	A	305	274	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.000
C2	0.000	-0.667	0.000
C3	-1.234	1.538	0.000
C4	1.234	-1.538	0.000
H5	0.943	1.190	0.000
H6	-0.943	-1.190	0.000
H7	-2.139	0.942	0.000
H8	2.139	-0.942	0.000
H9	-1.254	2.181	0.875
H10	-1.254	2.181	-0.875
H11	1.254	-2.181	0.875
H12	1.254	-2.181	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3340	1.5104	2.5267	1.0784	2.0825	2.1567	2.6765	2.1521	2.1521	3.2329	3.2329
C2	1.3340		2.5267	1.5104	2.0825	1.0784	2.6765	2.1567	3.2329	3.2329	2.1521	2.1521
C3	1.5104	2.5267		3.9436	2.2051	2.7428	1.0837	4.1865	1.0861	1.0861	4.5596	4.5596
C4	2.5267	1.5104	3.9436		2.7428	2.2051	4.1865	1.0837	4.5596	4.5596	1.0861	1.0861
H5	1.0784	2.0825	2.2051	2.7428		3.0364	3.0924	2.4438	2.5647	2.5647	3.4965	3.4965
H6	2.0825	1.0784	2.7428	2.2051	3.0364		2.4438	3.0924	3.4965	3.4965	2.5647	2.5647
H7	2.1567	2.6765	1.0837	4.1865	3.0924	2.4438		4.6744	1.7564	1.7564	4.6940	4.6940
H8	2.6765	2.1567	4.1865	1.0837	2.4438	3.0924	4.6744		4.6940	4.6940	1.7564	1.7564
H9	2.1521	3.2329	1.0861	4.5596	2.5647	3.4965	1.7564	4.6940		1.7491	5.0326	5.3279
H10	2.1521	3.2329	1.0861	4.5596	2.5647	3.4965	1.7564	4.6940	1.7491		5.3279	5.0326
H11	3.2329	2.1521	4.5596	1.0861	3.4965	2.5647	4.6940	1.7564	5.0326	5.3279		1.7491
H12	3.2329	2.1521	4.5596	1.0861	3.4965	2.5647	4.6940	1.7564	5.3279	5.0326	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.205	C1	C2	H6	118.985
C1	C3	H7	111.418	C1	C3	H9	110.901
C1	C3	H10	110.901	C2	C1	C3	125.205
C2	C1	H5	118.985	C2	C4	H8	111.418
C2	C4	H11	110.901	C2	C4	H12	110.901
C3	C1	H5	115.810	C4	C2	H6	115.810
H7	C3	H9	108.096	H7	C3	H10	108.096
H8	C4	H11	108.096	H8	C4	H12	108.096
H9	C3	H10	107.269	H11	C4	H12	107.269

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

using model chemistry: HF/SDD

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	-0.125
2	C	-0.125
3	C	-0.605
4	C	-0.605
5	H	0.182
6	H	0.182
7	H	0.180
8	H	0.180
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

	x	y	z
x	5.651	-0.795	0.000
y	-0.795	8.560	0.000
z	0.000	0.000	4.356

<r²>	112.535
(<r²>)^1/2	10.608

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

using model chemistry: HF/SDD

States and conformations

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