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	hartrees
Energy at 0K	-27.366897
Energy at 298.15K	-27.374608
Nuclear repulsion energy	64.915946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3008	0.00
2	A	3068	2990	0.00
3	A	2971	2896	0.00
4	A	1710	1666	0.00
5	A	1513	1475	0.00
6	A	1435	1399	0.00
7	A	1332	1298	0.00
8	A	1170	1140	0.00
9	A	872	850	0.00
10	A	494	481	0.00
11	A	3035	2958	91.33
12	A	1505	1467	19.65
13	A	1080	1052	0.77
14	A	1000	975	46.84
15	A	243	237	4.94
16	A	166	161	1.39
17	A	3035	2958	0.00
18	A	1506	1467	0.00
19	A	1078	1050	0.00
20	A	763	743	0.00
21	A	217	211	0.00
22	A	3096	3017	129.84
23	A	3065	2987	23.50
24	A	2970	2895	109.99
25	A	1520	1481	20.52
26	A	1435	1399	8.06
27	A	1333	1299	2.89
28	A	1073	1046	1.47
29	A	998	972	15.81
30	A	276	269	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.678	0.000
C2	0.000	-0.678	0.000
C3	-1.246	1.551	0.000
C4	1.246	-1.551	0.000
H5	0.959	1.206	0.000
H6	-0.959	-1.206	0.000
H7	-2.160	0.943	0.000
H8	2.160	-0.943	0.000
H9	-1.272	2.206	0.884
H10	-1.272	2.206	-0.884
H11	1.272	-2.206	0.884
H12	1.272	-2.206	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3556	1.5213	2.5531	1.0949	2.1136	2.1761	2.7002	2.1760	2.1760	3.2734	3.2734
C2	1.3556		2.5531	1.5213	2.1136	1.0949	2.7002	2.1761	3.2734	3.2734	2.1760	2.1760
C3	1.5213	2.5531		3.9784	2.2320	2.7711	1.0977	4.2209	1.1007	1.1007	4.6080	4.6080
C4	2.5531	1.5213	3.9784		2.7711	2.2320	4.2209	1.0977	4.6080	4.6080	1.1007	1.1007
H5	1.0949	2.1136	2.2320	2.7711		3.0813	3.1302	2.4610	2.6004	2.6004	3.5380	3.5380
H6	2.1136	1.0949	2.7711	2.2320	3.0813		2.4610	3.1302	3.5380	3.5380	2.6004	2.6004
H7	2.1761	2.7002	1.0977	4.2209	3.1302	2.4610		4.7133	1.7790	1.7790	4.7407	4.7407
H8	2.7002	2.1761	4.2209	1.0977	2.4610	3.1302	4.7133		4.7407	4.7407	1.7790	1.7790
H9	2.1760	3.2734	1.1007	4.6080	2.6004	3.5380	1.7790	4.7407		1.7680	5.0929	5.3911
H10	2.1760	3.2734	1.1007	4.6080	2.6004	3.5380	1.7790	4.7407	1.7680		5.3911	5.0929
H11	3.2734	2.1760	4.6080	1.1007	3.5380	2.6004	4.7407	1.7790	5.0929	5.3911		1.7680
H12	3.2734	2.1760	4.6080	1.1007	3.5380	2.6004	4.7407	1.7790	5.3911	5.0929	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.013	C1	C2	H6	118.820
C1	C3	H7	111.356	C1	C3	H9	111.171
C1	C3	H10	111.171	C2	C1	C3	125.013
C2	C1	H5	118.820	C2	C4	H8	111.356
C2	C4	H11	111.171	C2	C4	H12	111.171
C3	C1	H5	116.167	C4	C2	H6	116.167
H7	C3	H9	108.045	H7	C3	H10	108.045
H8	C4	H11	108.045	H8	C4	H12	108.045
H9	C3	H10	106.865	H11	C4	H12	106.865

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

using model chemistry: B3LYP/CEP-121G

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	-0.001
2	C	-0.001
3	C	-0.590
4	C	-0.590
5	H	0.129
6	H	0.129
7	H	0.158
8	H	0.158
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

	x	y	z
x	6.912	-1.056	0.000
y	-1.056	9.590	0.000
z	0.000	0.000	5.086

<r²>	96.824
(<r²>)^1/2	9.840

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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