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	hartrees
Energy at 0K	-155.608542
Energy at 298.15K	-155.616303
HF Energy	-155.244517
Nuclear repulsion energy	114.952827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3014	0.00
2	A	3143	3000	0.00
3	A	3072	2932	0.00
4	A	1721	1643	0.00
5	A	1594	1522	0.00
6	A	1494	1426	0.00
7	A	1390	1327	0.00
8	A	1198	1144	0.00
9	A	886	845	0.00
10	A	510	487	0.00
11	A	3133	2990	43.24
12	A	1586	1514	12.56
13	A	1137	1086	0.10
14	A	1026	980	37.76
15	A	246	235	4.06
16	A	166	158	0.85
17	A	3133	2990	0.00
18	A	1587	1514	0.00
19	A	1127	1076	0.00
20	A	763	728	0.00
21	A	210	201	0.00
22	A	3166	3022	61.56
23	A	3142	2999	13.09
24	A	3072	2932	39.60
25	A	1603	1530	13.63
26	A	1494	1426	7.46
27	A	1398	1335	2.13
28	A	1073	1024	4.95
29	A	1029	982	8.05
30	A	291	278	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	-1.252	1.533	0.000
C4	1.252	-1.533	0.000
H5	0.952	1.205	0.000
H6	-0.952	-1.205	0.000
H7	-2.148	0.902	0.000
H8	2.148	-0.902	0.000
H9	-1.284	2.179	0.886
H10	-1.284	2.179	-0.886
H11	1.284	-2.179	0.886
H12	1.284	-2.179	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3428	1.5203	2.5356	1.0910	2.1039	2.1608	2.6631	2.1695	2.1695	3.2494	3.2494
C2	1.3428		2.5356	1.5203	2.1039	1.0910	2.6631	2.1608	3.2494	3.2494	2.1695	2.1695
C3	1.5203	2.5356		3.9596	2.2282	2.7549	1.0961	4.1830	1.0968	1.0968	4.5826	4.5826
C4	2.5356	1.5203	3.9596		2.7549	2.2282	4.1830	1.0961	4.5826	4.5826	1.0968	1.0968
H5	1.0910	2.1039	2.2282	2.7549		3.0709	3.1147	2.4235	2.5946	2.5946	3.5138	3.5138
H6	2.1039	1.0910	2.7549	2.2282	3.0709		2.4235	3.1147	3.5138	3.5138	2.5946	2.5946
H7	2.1608	2.6631	1.0961	4.1830	3.1147	2.4235		4.6604	1.7782	1.7782	4.6970	4.6970
H8	2.6631	2.1608	4.1830	1.0961	2.4235	3.1147	4.6604		4.6970	4.6970	1.7782	1.7782
H9	2.1695	3.2494	1.0968	4.5826	2.5946	3.5138	1.7782	4.6970		1.7724	5.0583	5.3598
H10	2.1695	3.2494	1.0968	4.5826	2.5946	3.5138	1.7782	4.6970	1.7724		5.3598	5.0583
H11	3.2494	2.1695	4.5826	1.0968	3.5138	2.5946	4.6970	1.7782	5.0583	5.3598		1.7724
H12	3.2494	2.1695	4.5826	1.0968	3.5138	2.5946	4.6970	1.7782	5.3598	5.0583	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.541	C1	C2	H6	119.286
C1	C3	H7	110.301	C1	C3	H9	110.953
C1	C3	H10	110.953	C2	C1	C3	124.541
C2	C1	H5	119.286	C2	C4	H8	110.301
C2	C4	H11	110.953	C2	C4	H12	110.953
C3	C1	H5	116.174	C4	C2	H6	116.174
H7	C3	H9	108.368	H7	C3	H10	108.368
H8	C4	H11	108.368	H8	C4	H12	108.368
H9	C3	H10	107.799	H11	C4	H12	107.799

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.168	-0.133
2	C	-0.168	-0.115
3	C	-0.577	-0.344
4	C	-0.577	-0.333
5	H	0.173	0.139
6	H	0.173	0.136
7	H	0.187	0.102
8	H	0.187	0.099
9	H	0.192	0.114
10	H	0.192	0.114
11	H	0.192	0.110
12	H	0.192	0.110

	x	y	z
x	5.778	-0.789	0.000
y	-0.789	7.624	0.000
z	0.000	0.000	3.849

<r²>	113.435
(<r²>)^1/2	10.651

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

using model chemistry: MP2/3-21G

States and conformations

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