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	hartrees
Energy at 0K	-156.406965
Energy at 298.15K	-156.414854
HF Energy	-156.057725
Nuclear repulsion energy	115.045107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3135	34.95
2	A	3144	3035	12.25
3	A	3127	3019	68.42
4	A	3124	3016	31.37
5	A	3119	3010	36.82
6	A	3081	2974	12.44
7	A	3025	2920	31.66
8	A	3016	2911	44.58
9	A	1657	1600	7.33
10	A	1542	1489	6.14
11	A	1538	1485	8.56
12	A	1521	1468	5.08
13	A	1485	1433	2.48
14	A	1452	1401	4.76
15	A	1383	1335	1.00
16	A	1332	1286	0.28
17	A	1310	1265	0.02
18	A	1228	1185	0.07
19	A	1117	1078	6.55
20	A	1034	998	0.90
21	A	1007	972	26.22
22	A	1004	969	9.13
23	A	872	842	55.08
24	A	855	826	1.31
25	A	814	786	4.48
26	A	645	623	11.91
27	A	427	412	0.49
28	A	315	305	0.83
29	A	222	215	0.06
30	A	99	96	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.753	-0.257	-0.303
C2	0.551	0.538	0.314
C3	-0.729	-0.301	0.358
C4	-1.891	0.017	-0.289
H5	-0.683	-1.229	0.948
H6	1.517	-0.561	-1.338
H7	2.668	0.363	-0.319
H8	1.962	-1.169	0.286
H9	0.818	0.859	1.340
H10	0.365	1.452	-0.282
H11	-1.977	0.929	-0.889
H12	-2.775	-0.625	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5671	2.5687	3.6545	2.9057	1.1047	1.1053	1.1056	2.1949	2.2021	3.9580	4.5435
C2	1.5671		1.5316	2.5696	2.2471	2.2071	2.2161	2.2146	1.1080	1.1070	2.8276	3.5661
C3	2.5687	1.5316		1.3682	1.1005	2.8268	3.5268	2.8281	2.1689	2.1634	2.1516	2.1542
C4	3.6545	2.5696	1.3682		2.1317	3.6129	4.5726	4.0723	3.2722	2.6739	1.0954	1.0938
H5	2.9057	2.2471	1.1005	2.1317		3.2424	3.9203	2.7270	2.6015	3.1306	3.1161	2.4768
H6	1.1047	2.2071	2.8268	3.6129	3.2424		1.7937	1.7900	3.1112	2.5496	3.8258	4.4330
H7	1.1053	2.2161	3.5268	4.5726	3.9203	1.7937		1.7919	2.5338	2.5484	4.7145	5.5327
H8	1.1056	2.2146	2.8281	4.0723	2.7270	1.7900	1.7919		2.5557	3.1217	4.6153	4.7960
H9	2.1949	1.1080	2.1689	3.2722	2.6015	3.1112	2.5338	2.5557		1.7859	3.5766	4.1938
H10	2.2021	1.1070	2.1634	2.6739	3.1306	2.5496	2.5484	3.1217	1.7859		2.4754	3.7651
H11	3.9580	2.8276	2.1516	1.0954	3.1161	3.8258	4.7145	4.6153	3.5766	2.4754		1.8667
H12	4.5435	3.5661	2.1542	1.0938	2.4768	4.4330	5.5327	4.7960	4.1938	3.7651	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.980	C1	C2	H9	109.062
C1	C2	H10	109.672	C2	C1	H6	110.194
C2	C1	H7	110.868	C2	C1	H8	110.730
C2	C3	C4	124.687	C2	C3	H5	116.284
C3	C2	H9	109.461	C3	C2	H10	109.094
C3	C4	H11	121.308	C3	C4	H12	121.685
C4	C3	H5	119.023	H6	C1	H7	108.514
H6	C1	H8	108.158	H7	C1	H8	108.293
H9	C2	H10	107.465	H11	C4	H12	117.008

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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