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	hartrees
Energy at 0K	-26.519230
Energy at 298.15K	-26.527195
Nuclear repulsion energy	65.211601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3002	0.00
2	A	3291	2966	0.00
3	A	3199	2883	0.00
4	A	1879	1694	0.00
5	A	1631	1471	0.00
6	A	1567	1413	0.00
7	A	1461	1317	0.00
8	A	1278	1152	0.00
9	A	947	853	0.00
10	A	532	480	0.00
11	A	3261	2940	149.40
12	A	1621	1461	21.86
13	A	1189	1071	11.71
14	A	1125	1014	57.76
15	A	264	238	6.59
16	A	180	162	1.04
17	A	3262	2940	0.00
18	A	1621	1461	0.00
19	A	1203	1085	0.00
20	A	872	786	0.00
21	A	229	206	0.00
22	A	3332	3003	135.70
23	A	3288	2963	71.61
24	A	3197	2882	147.95
25	A	1636	1475	22.49
26	A	1567	1413	6.16
27	A	1456	1312	1.45
28	A	1161	1046	0.20
29	A	1084	977	13.89
30	A	304	274	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.676	0.000
C2	0.000	-0.676	0.000
C3	-1.251	1.540	0.000
C4	1.251	-1.540	0.000
H5	0.947	1.201	0.000
H6	-0.947	-1.201	0.000
H7	-2.153	0.930	0.000
H8	2.153	-0.930	0.000
H9	-1.279	2.187	0.879
H10	-1.279	2.187	-0.879
H11	1.279	-2.187	0.879
H12	1.279	-2.187	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3515	1.5206	2.5447	1.0832	2.1023	2.1682	2.6861	2.1661	2.1661	3.2563	3.2563
C2	1.3515		2.5447	1.5206	2.1023	1.0832	2.6861	2.1682	3.2563	3.2563	2.1661	2.1661
C3	1.5206	2.5447		3.9685	2.2244	2.7579	1.0890	4.2061	1.0920	1.0920	4.5896	4.5896
C4	2.5447	1.5206	3.9685		2.7579	2.2244	4.2061	1.0890	4.5896	4.5896	1.0920	1.0920
H5	1.0832	2.1023	2.2244	2.7579		3.0593	3.1124	2.4486	2.5886	2.5886	3.5159	3.5159
H6	2.1023	1.0832	2.7579	2.2244	3.0593		2.4486	3.1124	3.5159	3.5159	2.5886	2.5886
H7	2.1682	2.6861	1.0890	4.2061	3.1124	2.4486		4.6910	1.7658	1.7658	4.7189	4.7189
H8	2.6861	2.1682	4.2061	1.0890	2.4486	3.1124	4.6910		4.7189	4.7189	1.7658	1.7658
H9	2.1661	3.2563	1.0920	4.5896	2.5886	3.5159	1.7658	4.7189		1.7586	5.0668	5.3633
H10	2.1661	3.2563	1.0920	4.5896	2.5886	3.5159	1.7658	4.7189	1.7586		5.3633	5.0668
H11	3.2563	2.1661	4.5896	1.0920	3.5159	2.5886	4.7189	1.7658	5.0668	5.3633		1.7586
H12	3.2563	2.1661	4.5896	1.0920	3.5159	2.5886	4.7189	1.7658	5.3633	5.0668	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.643	C1	C2	H6	119.004
C1	C3	H7	111.292	C1	C3	H9	110.948
C1	C3	H10	110.948	C2	C1	C3	124.643
C2	C1	H5	119.004	C2	C4	H8	111.292
C2	C4	H11	110.948	C2	C4	H12	110.948
C3	C1	H5	116.353	C4	C2	H6	116.353
H7	C3	H9	108.115	H7	C3	H10	108.115
H8	C4	H11	108.115	H8	C4	H12	108.115
H9	C3	H10	107.266	H11	C4	H12	107.266

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

using model chemistry: HF/CEP-31G

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	-0.182
2	C	-0.182
3	C	-0.405
4	C	-0.405
5	H	0.241
6	H	0.241
7	H	0.131
8	H	0.131
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

	x	y	z
x	5.706	-0.996	0.000
y	-0.996	8.716	0.000
z	0.000	0.000	4.360

<r²>	96.147
(<r²>)^1/2	9.805

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

using model chemistry: HF/CEP-31G

States and conformations

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