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	hartrees
Energy at 0K	-155.331247
Energy at 298.15K	-155.338699
Nuclear repulsion energy	114.452023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3104	0.00
2	A	3430	3061	0.00
3	A	3293	2939	0.00
4	A	1890	1687	0.00
5	A	1678	1498	0.00
6	A	1574	1405	0.00
7	A	1420	1267	0.00
8	A	1249	1114	0.00
9	A	943	842	0.00
10	A	516	460	0.00
11	A	3440	3070	2.51
12	A	1672	1492	8.14
13	A	1158	1034	0.98
14	A	1088	971	17.14
15	A	252	225	2.23
16	A	157	140	0.39
17	A	3440	3070	0.00
18	A	1672	1492	0.00
19	A	1150	1026	0.00
20	A	785	700	0.00
21	A	199	178	0.00
22	A	3478	3103	2.39
23	A	3426	3057	16.32
24	A	3294	2939	4.37
25	A	1684	1503	8.68
26	A	1569	1400	4.51
27	A	1426	1273	8.02
28	A	1149	1025	0.44
29	A	1068	953	12.77
30	A	286	256	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	0.582	0.000
C2	-0.332	-0.582	0.000
C3	-0.332	1.960	0.000
C4	0.332	-1.960	0.000
H5	1.433	0.582	0.000
H6	-1.433	-0.582	0.000
H7	-1.429	1.869	0.000
H8	1.429	-1.869	0.000
H9	-0.029	2.539	0.889
H10	-0.029	2.539	-0.889
H11	0.029	-2.539	0.889
H12	0.029	-2.539	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3396	1.5297	2.5416	1.1006	2.1136	2.1812	2.6853	2.1801	2.1801	3.2594	3.2594
C2	1.3396		2.5416	1.5297	2.1136	1.1006	2.6853	2.1812	3.2594	3.2594	2.1801	2.1801
C3	1.5297	2.5416		3.9756	2.2390	2.7696	1.1003	4.2146	1.1039	1.1039	4.6003	4.6003
C4	2.5416	1.5297	3.9756		2.7696	2.2390	4.2146	1.1003	4.6003	4.6003	1.1039	1.1039
H5	1.1006	2.1136	2.2390	2.7696		3.0924	3.1377	2.4511	2.5997	2.5997	3.5358	3.5358
H6	2.1136	1.1006	2.7696	2.2390	3.0924		2.4511	3.1377	3.5358	3.5358	2.5997	2.5997
H7	2.1812	2.6853	1.1003	4.2146	3.1377	2.4511		4.7056	1.7887	1.7887	4.7277	4.7277
H8	2.6853	2.1812	4.2146	1.1003	2.4511	3.1377	4.7056		4.7277	4.7277	1.7887	1.7887
H9	2.1801	3.2594	1.1039	4.6003	2.5997	3.5358	1.7887	4.7277		1.7786	5.0789	5.3813
H10	2.1801	3.2594	1.1039	4.6003	2.5997	3.5358	1.7887	4.7277	1.7786		5.3813	5.0789
H11	3.2594	2.1801	4.6003	1.1039	3.5358	2.5997	4.7277	1.7887	5.0789	5.3813		1.7786
H12	3.2594	2.1801	4.6003	1.1039	3.5358	2.5997	4.7277	1.7887	5.3813	5.0789	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.564	C1	C2	H6	119.709
C1	C3	H7	111.010	C1	C3	H9	110.709
C1	C3	H10	110.709	C2	C1	C3	124.564
C2	C1	H5	119.709	C2	C4	H8	111.010
C2	C4	H11	110.709	C2	C4	H12	110.709
C3	C1	H5	115.726	C4	C2	H6	115.726
H7	C3	H9	108.479	H7	C3	H10	108.479
H8	C4	H11	108.479	H8	C4	H12	108.479
H9	C3	H10	107.338	H11	C4	H12	107.338

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

using model chemistry: B3LYP/STO-3G

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	-0.079
2	C	-0.079
3	C	-0.224
4	C	-0.224
5	H	0.067
6	H	0.067
7	H	0.078
8	H	0.078
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079

	x	y	z
x	3.258	0.401	0.000
y	0.401	5.268	0.000
z	0.000	0.000	1.999

<r²>	112.794
(<r²>)^1/2	10.620

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

using model chemistry: B3LYP/STO-3G

States and conformations

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