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	hartrees
Energy at 0K	-156.278913
Energy at 298.15K	-156.286833
HF Energy	-156.278913
Nuclear repulsion energy	115.586147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	2983	0.00
2	A_g	3120	2955	0.00
3	A_g	3081	2918	0.00
4	A_g	1773	1679	0.00
5	A_g	1566	1483	0.00
6	A_g	1475	1397	0.00
7	A_g	1379	1306	0.00
8	A_g	1197	1134	0.00
9	A_g	900	852	0.00
10	A_g	521	493	0.00
11	A_u	3146	2980	30.06
12	A_u	1556	1474	19.67
13	A_u	1118	1059	0.83
14	A_u	1037	982	45.01
15	A_u	257	243	4.08
16	A_u	219	208	1.85
17	B_g	3147	2980	0.00
18	B_g	1556	1474	0.00
19	B_g	1129	1069	0.00
20	B_g	800	758	0.00
21	B_g	246	233	0.00
22	B_u	3152	2986	38.08
23	B_u	3127	2962	13.38
24	B_u	3080	2917	31.55
25	B_u	1573	1490	21.88
26	B_u	1474	1397	12.25
27	B_u	1374	1302	1.66
28	B_u	1087	1030	0.48
29	B_u	1036	981	17.77
30	B_u	296	280	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.578	0.000
C2	-0.330	-0.578	0.000
C3	-0.330	1.937	0.000
C4	0.330	-1.937	0.000
H5	1.419	0.570	0.000
H6	-1.419	-0.570	0.000
H7	-1.419	1.839	0.000
H8	1.419	-1.839	0.000
H9	-0.035	2.515	0.884
H10	-0.035	2.515	-0.884
H11	0.035	-2.515	0.884
H12	0.035	-2.515	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3305	1.5108	2.5149	1.0890	2.0916	2.1562	2.6510	2.1601	2.1601	3.2299	3.2299
C2	1.3305		2.5149	1.5108	2.0916	1.0890	2.6510	2.1562	3.2299	3.2299	2.1601	2.1601
C3	1.5108	2.5149		3.9299	2.2193	2.7336	1.0940	4.1614	1.0963	1.0963	4.5534	4.5534
C4	2.5149	1.5108	3.9299		2.7336	2.2193	4.1614	1.0940	4.5534	4.5534	1.0963	1.0963
H5	1.0890	2.0916	2.2193	2.7336		3.0580	3.1086	2.4092	2.5837	2.5837	3.4948	3.4948
H6	2.0916	1.0890	2.7336	2.2193	3.0580		2.4092	3.1086	3.4948	3.4948	2.5837	2.5837
H7	2.1562	2.6510	1.0940	4.1614	3.1086	2.4092		4.6458	1.7761	1.7761	4.6745	4.6745
H8	2.6510	2.1562	4.1614	1.0940	2.4092	3.1086	4.6458		4.6745	4.6745	1.7761	1.7761
H9	2.1601	3.2299	1.0963	4.5534	2.5837	3.4948	1.7761	4.6745		1.7677	5.0301	5.3317
H10	2.1601	3.2299	1.0963	4.5534	2.5837	3.4948	1.7761	4.6745	1.7677		5.3317	5.0301
H11	3.2299	2.1601	4.5534	1.0963	3.4948	2.5837	4.6745	1.7761	5.0301	5.3317		1.7677
H12	3.2299	2.1601	4.5534	1.0963	3.4948	2.5837	4.6745	1.7761	5.3317	5.0301	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.410	C1	C2	H6	119.314
C1	C3	H7	110.730	C1	C3	H9	110.900
C1	C3	H10	110.900	C2	C1	C3	124.410
C2	C1	H5	119.314	C2	C4	H8	110.730
C2	C4	H11	110.900	C2	C4	H12	110.900
C3	C1	H5	116.276	C4	C2	H6	116.276
H7	C3	H9	108.370	H7	C3	H10	108.370
H8	C4	H11	108.370	H8	C4	H12	108.370
H9	C3	H10	107.455	H11	C4	H12	107.455

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

using model chemistry: M06-2X/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
1	C	-0.196
2	C	-0.196
3	C	-0.611
4	C	-0.611
5	H	0.189
6	H	0.189
7	H	0.201
8	H	0.201
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208

	x	y	z
x	5.570	0.465	0.000
y	0.465	8.294	0.000
z	0.000	0.000	3.846

<r²>	111.887
(<r²>)^1/2	10.578

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

using model chemistry: M06-2X/3-21G*

States and conformations

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