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	hartrees
Energy at 0K	-156.847794
Energy at 298.15K	-156.855781
HF Energy	-156.163863
Nuclear repulsion energy	117.574411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3110	11.31
2	A	3182	3021	3.65
3	A	3171	3010	26.11
4	A	3167	3007	22.49
5	A	3161	3001	20.89
6	A	3121	2963	6.53
7	A	3073	2918	28.09
8	A	3069	2914	18.01
9	A	1701	1615	7.52
10	A	1521	1444	5.03
11	A	1514	1438	6.38
12	A	1494	1419	4.07
13	A	1463	1389	2.17
14	A	1410	1339	2.37
15	A	1347	1279	1.24
16	A	1319	1252	1.09
17	A	1299	1233	0.16
18	A	1208	1147	0.30
19	A	1102	1046	3.52
20	A	1052	999	2.38
21	A	1032	980	14.49
22	A	988	938	2.02
23	A	940	893	38.11
24	A	875	831	1.95
25	A	798	758	2.57
26	A	660	626	10.08
27	A	432	410	0.62
28	A	317	301	0.56
29	A	238	226	0.03
30	A	107	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.702	-0.260	-0.297
C2	0.541	0.534	0.302
C3	-0.712	-0.281	0.364
C4	-1.839	0.009	-0.289
H5	-0.675	-1.180	0.972
H6	1.472	-0.562	-1.317
H7	2.617	0.330	-0.311
H8	1.893	-1.162	0.283
H9	0.812	0.860	1.308
H10	0.357	1.433	-0.288
H11	-1.911	0.895	-0.907
H12	-2.710	-0.625	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5284	2.5028	3.5511	2.8467	1.0888	1.0888	1.0896	2.1496	2.1620	3.8419	4.4279
C2	1.5284		1.4956	2.5074	2.2050	2.1655	2.1745	2.1690	1.0923	1.0908	2.7575	3.4907
C3	2.5028	1.4956		1.3345	1.0857	2.7707	3.4514	2.7511	2.1255	2.1226	2.1062	2.1101
C4	3.5511	2.5074	1.3345		2.0880	3.5140	4.4676	3.9531	3.2102	2.6173	1.0821	1.0802
H5	2.8467	2.2050	1.0857	2.0880		3.1986	3.8420	2.6584	2.5468	3.0786	3.0599	2.4231
H6	1.0888	2.1655	2.7707	3.5140	3.1986		1.7657	1.7602	3.0578	2.5069	3.7067	4.3245
H7	1.0888	2.1745	3.4514	4.4676	3.8420	1.7657		1.7618	2.4819	2.5149	4.6022	5.4130
H8	1.0896	2.1690	2.7511	3.9531	2.6584	1.7602	1.7618		2.5115	3.0691	4.4855	4.6615
H9	2.1496	1.0923	2.1255	3.2102	2.5468	3.0578	2.4819	2.5115		1.7553	3.5110	4.1174
H10	2.1620	1.0908	2.1226	2.6173	3.0786	2.5069	2.5149	3.0691	1.7553		2.4124	3.6948
H11	3.8419	2.7575	2.1062	1.0821	3.0599	3.7067	4.6022	4.4855	3.5110	2.4124		1.8497
H12	4.4279	3.4907	2.1101	1.0802	2.4231	4.3245	5.4130	4.6615	4.1174	3.6948	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.710	C1	C2	H9	109.081
C1	C2	H10	110.145	C2	C1	H6	110.545
C2	C1	H7	111.266	C2	C1	H8	110.778
C2	C3	C4	124.647	C2	C3	H5	116.447
C3	C2	H9	109.447	C3	C2	H10	109.309
C3	C4	H11	120.922	C3	C4	H12	121.468
C4	C3	H5	118.892	H6	C1	H7	108.364
H6	C1	H8	107.816	H7	C1	H8	107.951
H9	C2	H10	107.033	H11	C4	H12	117.610

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: MP2/cc-pVTZ

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 CH2CHCH2CH3 (1-Butene)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)