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	hartrees
Energy at 0K	-156.706348
Energy at 298.15K	-156.714374
HF Energy	-156.118632
Nuclear repulsion energy	117.492737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3121	16.06
2	A	3242	3029	3.88
3	A	3232	3020	33.42
4	A	3227	3015	42.70
5	A	3224	3013	4.87
6	A	3177	2968	11.20
7	A	3130	2925	25.31
8	A	3119	2915	24.83
9	A	1743	1628	3.81
10	A	1568	1465	3.44
11	A	1561	1459	4.84
12	A	1542	1441	2.58
13	A	1504	1405	1.11
14	A	1464	1368	1.13
15	A	1389	1298	2.69
16	A	1348	1260	1.45
17	A	1332	1244	0.10
18	A	1237	1155	0.20
19	A	1130	1056	3.09
20	A	1073	1002	1.98
21	A	1046	978	13.41
22	A	1013	946	2.13
23	A	934	873	33.75
24	A	892	833	1.33
25	A	813	760	2.29
26	A	663	619	7.79
27	A	439	411	0.62
28	A	325	303	0.42
29	A	248	231	0.03
30	A	108	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.706	-0.252	-0.300
C2	0.541	0.524	0.310
C3	-0.714	-0.291	0.358
C4	-1.843	0.016	-0.288
H5	-0.674	-1.201	0.948
H6	1.476	-0.544	-1.323
H7	2.615	0.346	-0.312
H8	1.908	-1.158	0.269
H9	0.811	0.839	1.321
H10	0.359	1.434	-0.264
H11	-1.919	0.912	-0.888
H12	-2.718	-0.614	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5276	2.5083	3.5594	2.8507	1.0880	1.0883	1.0888	2.1494	2.1583	3.8531	4.4396
C2	1.5276		1.4971	2.5097	2.2045	2.1636	2.1730	2.1686	1.0924	1.0909	2.7639	3.4942
C3	2.5083	1.4971		1.3363	1.0854	2.7717	3.4552	2.7634	2.1278	2.1242	2.1101	2.1139
C4	3.5594	2.5097	1.3363		2.0915	3.5212	4.4706	3.9700	3.2102	2.6188	1.0813	1.0796
H5	2.8507	2.2045	1.0854	2.0915		3.1956	3.8475	2.6710	2.5499	3.0787	3.0638	2.4320
H6	1.0880	2.1636	2.7717	3.5212	3.1956		1.7642	1.7596	3.0566	2.5056	3.7196	4.3338
H7	1.0883	2.1730	3.4552	4.4706	3.8475	1.7642		1.7608	2.4831	2.5051	4.6060	5.4196
H8	1.0888	2.1686	2.7634	3.9700	2.6710	1.7596	1.7608		2.5100	3.0664	4.5028	4.6851
H9	2.1494	1.0924	2.1278	3.2102	2.5499	3.0566	2.4831	2.5100		1.7526	3.5127	4.1197
H10	2.1583	1.0909	2.1242	2.6188	3.0787	2.5056	2.5051	3.0664	1.7526		2.4191	3.6960
H11	3.8531	2.7639	2.1101	1.0813	3.0638	3.7196	4.6060	4.5028	3.5127	2.4191		1.8430
H12	4.4396	3.4942	2.1139	1.0796	2.4320	4.3338	5.4196	4.6851	4.1197	3.6960	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.047	C1	C2	H9	109.121
C1	C2	H10	109.906	C2	C1	H6	110.498
C2	C1	H7	111.228	C2	C1	H8	110.849
C2	C3	C4	124.588	C2	C3	H5	116.307
C3	C2	H9	109.517	C3	C2	H10	109.322
C3	C4	H11	121.222	C3	C4	H12	121.725
C4	C3	H5	119.094	H6	C1	H7	108.319
H6	C1	H8	107.872	H7	C1	H8	107.955
H9	C2	H10	106.785	H11	C4	H12	117.053

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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