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	hartrees
Energy at 0K	-156.748905
Energy at 298.15K	-156.756610
HF Energy	-156.126251
Nuclear repulsion energy	115.575305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3019	0.00
2	A	3174	3001	0.00
3	A	3086	2917	0.00
4	A	1773	1676	0.00
5	A	1541	1457	0.00
6	A	1465	1385	0.00
7	A	1359	1285	0.00
8	A	1198	1133	0.00
9	A	897	848	0.00
10	A	505	477	0.00
11	A	3150	2978	49.65
12	A	1522	1439	11.03
13	A	1096	1036	4.63
14	A	998	943	41.55
15	A	245	231	3.92
16	A	162	154	1.09
17	A	3151	2979	0.00
18	A	1523	1440	0.00
19	A	1081	1022	0.00
20	A	743	703	0.00
21	A	210	199	0.00
22	A	3200	3025	77.37
23	A	3172	2999	23.20
24	A	3085	2916	71.42
25	A	1547	1462	15.94
26	A	1464	1384	3.79
27	A	1365	1290	4.13
28	A	1108	1048	1.96
29	A	1012	957	7.94
30	A	284	269	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	-1.236	1.528	0.000
C4	1.236	-1.528	0.000
H5	0.953	1.195	0.000
H6	-0.953	-1.195	0.000
H7	-2.138	0.914	0.000
H8	2.138	-0.914	0.000
H9	-1.265	2.176	0.880
H10	-1.265	2.176	-0.880
H11	1.265	-2.176	0.880
H12	1.265	-2.176	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3416	1.5047	2.5230	1.0880	2.0953	2.1522	2.6618	2.1542	2.1542	3.2374	3.2374
C2	1.3416		2.5230	1.5047	2.0953	1.0880	2.6618	2.1522	3.2374	3.2374	2.1542	2.1542
C3	1.5047	2.5230		3.9318	2.2149	2.7382	1.0913	4.1660	1.0930	1.0930	4.5559	4.5559
C4	2.5230	1.5047	3.9318		2.7382	2.2149	4.1660	1.0913	4.5559	4.5559	1.0930	1.0930
H5	1.0880	2.0953	2.2149	2.7382		3.0575	3.1045	2.4194	2.5802	2.5802	3.4983	3.4983
H6	2.0953	1.0880	2.7382	2.2149	3.0575		2.4194	3.1045	3.4983	3.4983	2.5802	2.5802
H7	2.1522	2.6618	1.0913	4.1660	3.1045	2.4194		4.6512	1.7693	1.7693	4.6806	4.6806
H8	2.6618	2.1522	4.1660	1.0913	2.4194	3.1045	4.6512		4.6806	4.6806	1.7693	1.7693
H9	2.1542	3.2374	1.0930	4.5559	2.5802	3.4983	1.7693	4.6806		1.7596	5.0345	5.3331
H10	2.1542	3.2374	1.0930	4.5559	2.5802	3.4983	1.7693	4.6806	1.7596		5.3331	5.0345
H11	3.2374	2.1542	4.5559	1.0930	3.4983	2.5802	4.6806	1.7693	5.0345	5.3331		1.7596
H12	3.2374	2.1542	4.5559	1.0930	3.4983	2.5802	4.6806	1.7693	5.3331	5.0345	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.750	C1	C2	H6	118.804
C1	C3	H7	110.997	C1	C3	H9	111.056
C1	C3	H10	111.056	C2	C1	C3	124.750
C2	C1	H5	118.804	C2	C4	H8	110.997
C2	C4	H11	111.056	C2	C4	H12	111.056
C3	C1	H5	116.445	C4	C2	H6	116.445
H7	C3	H9	108.189	H7	C3	H10	108.189
H8	C4	H11	108.189	H8	C4	H12	108.189
H9	C3	H10	107.204	H11	C4	H12	107.204

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHCHCH3 (2-Butene, (E)-)

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

States and conformations

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