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	hartrees
Energy at 0K	-157.085743
Energy at 298.15K	-157.079288
HF Energy	-157.241012
Nuclear repulsion energy	115.715526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3012	0.00
2	A	3101	2992	0.00
3	A	3016	2911	0.00
4	A	1752	1690	0.00
5	A	1489	1437	0.00
6	A	1413	1364	0.00
7	A	1336	1289	0.00
8	A	1167	1126	0.00
9	A	874	843	0.00
10	A	499	482	0.00
11	A	3062	2955	49.13
12	A	1480	1428	9.09
13	A	1071	1034	0.99
14	A	1014	979	20.30
15	A	248	239	2.55
16	A	182	176	0.97
17	A	3063	2956	0.00
18	A	1480	1428	0.00
19	A	1068	1030	0.00
20	A	761	734	0.00
21	A	236	228	0.00
22	A	3129	3020	72.57
23	A	3099	2990	18.09
24	A	3016	2910	68.16
25	A	1497	1444	12.71
26	A	1411	1361	2.36
27	A	1329	1282	6.21
28	A	1077	1039	2.48
29	A	987	953	13.75
30	A	276	267	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	-1.224	1.534	0.000
C4	1.224	-1.534	0.000
H5	0.956	1.190	0.000
H6	-0.956	-1.190	0.000
H7	-2.140	0.935	0.000
H8	2.140	-0.935	0.000
H9	-1.247	2.190	0.879
H10	-1.247	2.190	-0.879
H11	1.247	-2.190	0.879
H12	1.247	-2.190	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3310	1.5008	2.5170	1.0907	2.0874	2.1572	2.6728	2.1571	2.1571	3.2377	3.2377
C2	1.3310		2.5170	1.5008	2.0874	1.0907	2.6728	2.1572	3.2377	3.2377	2.1571	2.1571
C3	1.5008	2.5170		3.9247	2.2073	2.7369	1.0942	4.1733	1.0974	1.0974	4.5550	4.5550
C4	2.5170	1.5008	3.9247		2.7369	2.2073	4.1733	1.0942	4.5550	4.5550	1.0974	1.0974
H5	1.0907	2.0874	2.2073	2.7369		3.0533	3.1070	2.4330	2.5746	2.5746	3.5047	3.5047
H6	2.0874	1.0907	2.7369	2.2073	3.0533		2.4330	3.1070	3.5047	3.5047	2.5746	2.5746
H7	2.1572	2.6728	1.0942	4.1733	3.1070	2.4330		4.6715	1.7733	1.7733	4.6922	4.6922
H8	2.6728	2.1572	4.1733	1.0942	2.4330	3.1070	4.6715		4.6922	4.6922	1.7733	1.7733
H9	2.1571	3.2377	1.0974	4.5550	2.5746	3.5047	1.7733	4.6922		1.7583	5.0407	5.3386
H10	2.1571	3.2377	1.0974	4.5550	2.5746	3.5047	1.7733	4.6922	1.7583		5.3386	5.0407
H11	3.2377	2.1571	4.5550	1.0974	3.5047	2.5746	4.6922	1.7733	5.0407	5.3386		1.7583
H12	3.2377	2.1571	4.5550	1.0974	3.5047	2.5746	4.6922	1.7733	5.3386	5.0407	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.323	C1	C2	H6	118.922
C1	C3	H7	111.385	C1	C3	H9	111.239
C1	C3	H10	111.239	C2	C1	C3	125.323
C2	C1	H5	118.922	C2	C4	H8	111.385
C2	C4	H11	111.239	C2	C4	H12	111.239
C3	C1	H5	115.755	C4	C2	H6	115.755
H7	C3	H9	108.075	H7	C3	H10	108.075
H8	C4	H11	108.075	H8	C4	H12	108.075
H9	C3	H10	106.627	H11	C4	H12	106.627

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

using model chemistry: G4

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	-0.014
2	C	-0.014
3	C	-0.422
4	C	-0.422
5	H	0.075
6	H	0.075
7	H	0.117
8	H	0.117
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

<r²>	111.842
(<r²>)^1/2	10.576

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

using model chemistry: G4

States and conformations

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