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	hartrees
Energy at 0K	-157.285104
Energy at 298.15K	-157.292860
Nuclear repulsion energy	115.970365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3002	0.00
2	A	3084	2982	0.00
3	A	3008	2908	0.00
4	A	1735	1677	0.00
5	A	1491	1442	0.00
6	A	1416	1369	0.00
7	A	1336	1292	0.00
8	A	1167	1128	0.00
9	A	874	846	0.00
10	A	502	486	0.00
11	A	3047	2946	40.81
12	A	1481	1432	13.30
13	A	1069	1034	2.67
14	A	1003	970	37.11
15	A	246	238	3.79
16	A	180	174	1.23
17	A	3048	2947	0.00
18	A	1482	1433	0.00
19	A	1073	1038	0.00
20	A	767	742	0.00
21	A	234	226	0.00
22	A	3113	3010	68.23
23	A	3082	2980	18.95
24	A	3007	2908	69.89
25	A	1499	1450	20.37
26	A	1414	1368	3.94
27	A	1332	1288	5.04
28	A	1071	1036	3.49
29	A	989	957	14.53
30	A	284	274	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.580	0.000
C2	-0.323	-0.580	0.000
C3	-0.323	1.932	0.000
C4	0.323	-1.932	0.000
H5	1.411	0.571	0.000
H6	-1.411	-0.571	0.000
H7	-1.411	1.854	0.000
H8	1.411	-1.854	0.000
H9	-0.025	2.513	0.877
H10	-0.025	2.513	-0.877
H11	0.025	-2.513	0.877
H12	0.025	-2.513	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3288	1.4985	2.5123	1.0879	2.0819	2.1522	2.6665	2.1510	2.1510	3.2293	3.2293
C2	1.3288		2.5123	1.4985	2.0819	1.0879	2.6665	2.1522	3.2293	3.2293	2.1510	2.1510
C3	1.4985	2.5123		3.9177	2.2052	2.7288	1.0904	4.1647	1.0934	1.0934	4.5443	4.5443
C4	2.5123	1.4985	3.9177		2.7288	2.2052	4.1647	1.0904	4.5443	4.5443	1.0934	1.0934
H5	1.0879	2.0819	2.2052	2.7288		3.0446	3.1007	2.4249	2.5703	2.5703	3.4929	3.4929
H6	2.0819	1.0879	2.7288	2.2052	3.0446		2.4249	3.1007	3.4929	3.4929	2.5703	2.5703
H7	2.1522	2.6665	1.0904	4.1647	3.1007	2.4249		4.6604	1.7673	1.7673	4.6806	4.6806
H8	2.6665	2.1522	4.1647	1.0904	2.4249	3.1007	4.6604		4.6806	4.6806	1.7673	1.7673
H9	2.1510	3.2293	1.0934	4.5443	2.5703	3.4929	1.7673	4.6806		1.7533	5.0269	5.3239
H10	2.1510	3.2293	1.0934	4.5443	2.5703	3.4929	1.7673	4.6806	1.7533		5.3239	5.0269
H11	3.2293	2.1510	4.5443	1.0934	3.4929	2.5703	4.6806	1.7673	5.0269	5.3239		1.7533
H12	3.2293	2.1510	4.5443	1.0934	3.4929	2.5703	4.6806	1.7673	5.3239	5.0269	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.285	C1	C2	H6	118.626
C1	C3	H7	111.494	C1	C3	H9	111.213
C1	C3	H10	111.213	C2	C1	C3	125.285
C2	C1	H5	118.626	C2	C4	H8	111.494
C2	C4	H11	111.213	C2	C4	H12	111.213
C3	C1	H5	116.089	C4	C2	H6	116.089
H7	C3	H9	108.056	H7	C3	H10	108.056
H8	C4	H11	108.056	H8	C4	H12	108.056
H9	C3	H10	106.605	H11	C4	H12	106.605

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.097
2	C	-0.097
3	C	-0.447
4	C	-0.447
5	H	0.114
6	H	0.114
7	H	0.131
8	H	0.131
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

	x	y	z
x	7.074	0.206	0.000
y	0.206	10.414	0.000
z	0.000	0.000	6.104

<r²>	111.870
(<r²>)^1/2	10.577

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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