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	hartrees
Energy at 0K	-157.199527
Energy at 298.15K	-157.207280
Nuclear repulsion energy	116.063435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3013	0.00
2	A	3139	2996	0.00
3	A	3045	2907	0.00
4	A	1774	1694	0.00
5	A	1490	1423	0.00
6	A	1412	1348	0.00
7	A	1335	1274	0.00
8	A	1174	1121	0.00
9	A	883	843	0.00
10	A	502	480	0.00
11	A	3104	2963	40.05
12	A	1480	1413	11.43
13	A	1069	1021	0.95
14	A	1018	972	24.05
15	A	246	235	3.06
16	A	183	175	1.04
17	A	3104	2963	0.00
18	A	1480	1413	0.00
19	A	1068	1020	0.00
20	A	762	727	0.00
21	A	238	227	0.00
22	A	3161	3018	69.14
23	A	3138	2996	11.13
24	A	3044	2906	63.37
25	A	1499	1431	15.91
26	A	1412	1348	2.94
27	A	1326	1265	5.14
28	A	1099	1049	3.32
29	A	985	941	15.62
30	A	279	266	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.581	0.000
C2	-0.323	-0.581	0.000
C3	-0.323	1.927	0.000
C4	0.323	-1.927	0.000
H5	1.413	0.571	0.000
H6	-1.413	-0.571	0.000
H7	-1.413	1.847	0.000
H8	1.413	-1.847	0.000
H9	-0.026	2.512	0.878
H10	-0.026	2.512	-0.878
H11	0.026	-2.512	0.878
H12	0.026	-2.512	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3291	1.4938	2.5077	1.0897	2.0833	2.1494	2.6612	2.1500	2.1500	3.2282	3.2282
C2	1.3291		2.5077	1.4938	2.0833	1.0897	2.6612	2.1494	3.2282	3.2282	2.1500	2.1500
C3	1.4938	2.5077		3.9081	2.2035	2.7250	1.0926	4.1547	1.0957	1.0957	4.5384	4.5384
C4	2.5077	1.4938	3.9081		2.7250	2.2035	4.1547	1.0926	4.5384	4.5384	1.0957	1.0957
H5	1.0897	2.0833	2.2035	2.7250		3.0477	3.1011	2.4179	2.5711	2.5711	3.4920	3.4920
H6	2.0833	1.0897	2.7250	2.2035	3.0477		2.4179	3.1011	3.4920	3.4920	2.5711	2.5711
H7	2.1494	2.6612	1.0926	4.1547	3.1011	2.4179		4.6516	1.7706	1.7706	4.6738	4.6738
H8	2.6612	2.1494	4.1547	1.0926	2.4179	3.1011	4.6516		4.6738	4.6738	1.7706	1.7706
H9	2.1500	3.2282	1.0957	4.5384	2.5711	3.4920	1.7706	4.6738		1.7554	5.0239	5.3218
H10	2.1500	3.2282	1.0957	4.5384	2.5711	3.4920	1.7706	4.6738	1.7554		5.3218	5.0239
H11	3.2282	2.1500	4.5384	1.0957	3.4920	2.5711	4.6738	1.7706	5.0239	5.3218		1.7554
H12	3.2282	2.1500	4.5384	1.0957	3.4920	2.5711	4.6738	1.7706	5.3218	5.0239	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.227	C1	C2	H6	118.590
C1	C3	H7	111.469	C1	C3	H9	111.323
C1	C3	H10	111.323	C2	C1	C3	125.227
C2	C1	H5	118.590	C2	C4	H8	111.469
C2	C4	H11	111.323	C2	C4	H12	111.323
C3	C1	H5	116.183	C4	C2	H6	116.183
H7	C3	H9	108.025	H7	C3	H10	108.025
H8	C4	H11	108.025	H8	C4	H12	108.025
H9	C3	H10	106.461	H11	C4	H12	106.461

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.062
2	C	-0.062
3	C	-0.489
4	C	-0.489
5	H	0.109
6	H	0.109
7	H	0.144
8	H	0.144
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

	x	y	z
x	6.150	0.311	0.000
y	0.311	9.273	0.000
z	0.000	0.000	4.678

<r²>	110.966
(<r²>)^1/2	10.534

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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