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	hartrees
Energy at 0K	-157.138300
Energy at 298.15K	-157.145945
Nuclear repulsion energy	114.603171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3034	0.00
2	A	3018	3013	0.00
3	A	2936	2930	0.00
4	A	1674	1671	0.00
5	A	1424	1421	0.00
6	A	1352	1349	0.00
7	A	1292	1289	0.00
8	A	1127	1124	0.00
9	A	849	847	0.00
10	A	489	488	0.00
11	A	2977	2972	47.36
12	A	1411	1409	11.35
13	A	1024	1022	2.86
14	A	954	952	34.40
15	A	239	239	3.75
16	A	177	177	1.12
17	A	2978	2972	0.00
18	A	1411	1409	0.00
19	A	1021	1019	0.00
20	A	730	728	0.00
21	A	230	230	0.00
22	A	3048	3042	79.70
23	A	3017	3011	22.07
24	A	2935	2930	82.79
25	A	1433	1430	17.54
26	A	1352	1349	3.39
27	A	1288	1286	6.22
28	A	1043	1041	4.63
29	A	953	951	13.05
30	A	279	278	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.590	0.000
C2	-0.327	-0.590	0.000
C3	-0.327	1.952	0.000
C4	0.327	-1.952	0.000
H5	1.430	0.581	0.000
H6	-1.430	-0.581	0.000
H7	-1.430	1.871	0.000
H8	1.430	-1.871	0.000
H9	-0.025	2.543	0.888
H10	-0.025	2.543	-0.888
H11	0.025	-2.543	0.888
H12	0.025	-2.543	-0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3486	1.5116	2.5420	1.1033	2.1116	2.1742	2.6960	2.1748	2.1748	3.2704	3.2704
C2	1.3486		2.5420	1.5116	2.1116	1.1033	2.6960	2.1742	3.2704	3.2704	2.1748	2.1748
C3	1.5116	2.5420		3.9591	2.2292	2.7631	1.1057	4.2072	1.1089	1.1089	4.5960	4.5960
C4	2.5420	1.5116	3.9591		2.7631	2.2292	4.2072	1.1057	4.5960	4.5960	1.1089	1.1089
H5	1.1033	2.1116	2.2292	2.7631		3.0877	3.1374	2.4515	2.5997	2.5997	3.5390	3.5390
H6	2.1116	1.1033	2.7631	2.2292	3.0877		2.4515	3.1374	3.5390	3.5390	2.5997	2.5997
H7	2.1742	2.6960	1.1057	4.2072	3.1374	2.4515		4.7087	1.7929	1.7929	4.7315	4.7315
H8	2.6960	2.1742	4.2072	1.1057	2.4515	3.1374	4.7087		4.7315	4.7315	1.7929	1.7929
H9	2.1748	3.2704	1.1089	4.5960	2.5997	3.5390	1.7929	4.7315		1.7769	5.0867	5.3881
H10	2.1748	3.2704	1.1089	4.5960	2.5997	3.5390	1.7929	4.7315	1.7769		5.3881	5.0867
H11	3.2704	2.1748	4.5960	1.1089	3.5390	2.5997	4.7315	1.7929	5.0867	5.3881		1.7769
H12	3.2704	2.1748	4.5960	1.1089	3.5390	2.5997	4.7315	1.7929	5.3881	5.0867	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.338	C1	C2	H6	118.564
C1	C3	H7	111.401	C1	C3	H9	111.258
C1	C3	H10	111.258	C2	C1	C3	125.338
C2	C1	H5	118.564	C2	C4	H8	111.401
C2	C4	H11	111.258	C2	C4	H12	111.258
C3	C1	H5	116.098	C4	C2	H6	116.098
H7	C3	H9	108.115	H7	C3	H10	108.115
H8	C4	H11	108.115	H8	C4	H12	108.115
H9	C3	H10	106.490	H11	C4	H12	106.490

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.146
2	C	1.146
3	C	0.630
4	C	0.630
5	H	-0.913
6	H	-0.913
7	H	-0.417
8	H	-0.417
9	H	-0.223
10	H	-0.223
11	H	-0.223
12	H	-0.223

	x	y	z
x	7.638	0.155	0.000
y	0.155	11.289	0.000
z	0.000	0.000	6.527

<r²>	114.350
(<r²>)^1/2	10.693

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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