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	hartrees
Energy at 0K	-157.244946
Energy at 298.15K	-157.252651
Nuclear repulsion energy	115.456303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3013	0.00
2	A	3104	2993	0.00
3	A	3021	2913	0.00
4	A	1743	1681	0.00
5	A	1493	1440	0.00
6	A	1420	1369	0.00
7	A	1332	1284	0.00
8	A	1166	1125	0.00
9	A	876	844	0.00
10	A	500	482	0.00
11	A	3069	2959	46.53
12	A	1484	1431	15.72
13	A	1070	1031	1.79
14	A	993	958	42.28
15	A	246	237	4.66
16	A	173	167	1.65
17	A	3069	2959	0.00
18	A	1484	1431	0.00
19	A	1066	1028	0.00
20	A	754	727	0.00
21	A	227	219	0.00
22	A	3134	3021	81.58
23	A	3102	2991	20.93
24	A	3021	2913	78.86
25	A	1501	1447	21.57
26	A	1419	1368	3.72
27	A	1330	1283	4.75
28	A	1077	1038	3.27
29	A	988	953	14.72
30	A	279	269	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.000
C2	0.000	-0.669	0.000
C3	-1.226	1.539	0.000
C4	1.226	-1.539	0.000
H5	0.959	1.191	0.000
H6	-0.959	-1.191	0.000
H7	-2.143	0.940	0.000
H8	2.143	-0.940	0.000
H9	-1.249	2.194	0.880
H10	-1.249	2.194	-0.880
H11	1.249	-2.194	0.880
H12	1.249	-2.194	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3380	1.5034	2.5254	1.0920	2.0926	2.1599	2.6795	2.1589	2.1589	3.2453	3.2453
C2	1.3380		2.5254	1.5034	2.0926	1.0920	2.6795	2.1599	3.2453	3.2453	2.1589	2.1589
C3	1.5034	2.5254		3.9351	2.2131	2.7424	1.0949	4.1825	1.0977	1.0977	4.5645	4.5645
C4	2.5254	1.5034	3.9351		2.7424	2.2131	4.1825	1.0949	4.5645	4.5645	1.0977	1.0977
H5	1.0920	2.0926	2.2131	2.7424		3.0582	3.1123	2.4371	2.5804	2.5804	3.5093	3.5093
H6	2.0926	1.0920	2.7424	2.2131	3.0582		2.4371	3.1123	3.5093	3.5093	2.5804	2.5804
H7	2.1599	2.6795	1.0949	4.1825	3.1123	2.4371		4.6797	1.7739	1.7739	4.7011	4.7011
H8	2.6795	2.1599	4.1825	1.0949	2.4371	3.1123	4.6797		4.7011	4.7011	1.7739	1.7739
H9	2.1589	3.2453	1.0977	4.5645	2.5804	3.5093	1.7739	4.7011		1.7608	5.0492	5.3474
H10	2.1589	3.2453	1.0977	4.5645	2.5804	3.5093	1.7739	4.7011	1.7608		5.3474	5.0492
H11	3.2453	2.1589	4.5645	1.0977	3.5093	2.5804	4.7011	1.7739	5.0492	5.3474		1.7608
H12	3.2453	2.1589	4.5645	1.0977	3.5093	2.5804	4.7011	1.7739	5.3474	5.0492	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.341	C1	C2	H6	118.542
C1	C3	H7	111.494	C1	C3	H9	111.240
C1	C3	H10	111.240	C2	C1	C3	125.341
C2	C1	H5	118.542	C2	C4	H8	111.494
C2	C4	H11	111.240	C2	C4	H12	111.240
C3	C1	H5	116.117	C4	C2	H6	116.117
H7	C3	H9	108.006	H7	C3	H10	108.006
H8	C4	H11	108.006	H8	C4	H12	108.006
H9	C3	H10	106.647	H11	C4	H12	106.647

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.117	-0.138
2	C	0.093	-0.134
3	H	0.117	-0.261
4	C	0.093	-0.254
5	H	0.148	0.133
6	H	0.154	0.134
7	H	0.154	0.082
8	C	-0.664	0.079
9	H	0.148	0.090
10	H	0.154	0.090
11	H	0.154	0.089
12	C	-0.664	0.089

	x	y	z
x	7.073	-1.148	0.000
y	-1.148	9.577	0.000
z	0.000	0.000	5.693

<r²>	112.777
(<r²>)^1/2	10.620

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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