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	hartrees
Energy at 0K	-155.611945
Energy at 298.15K	-155.619974
HF Energy	-155.241457
Nuclear repulsion energy	116.413740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3087	18.70
2	A	3174	3009	4.25
3	A	3167	3002	38.52
4	A	3161	2997	23.33
5	A	3156	2992	15.34
6	A	3118	2956	6.97
7	A	3085	2924	20.88
8	A	3076	2916	18.97
9	A	1693	1605	3.59
10	A	1605	1522	4.12
11	A	1602	1519	6.05
12	A	1579	1497	3.77
13	A	1535	1455	1.11
14	A	1489	1411	2.62
15	A	1402	1329	1.19
16	A	1380	1308	0.50
17	A	1355	1284	0.02
18	A	1245	1180	0.06
19	A	1143	1084	4.22
20	A	1058	1003	9.73
21	A	1050	995	10.87
22	A	1005	953	1.39
23	A	961	911	43.50
24	A	862	817	1.10
25	A	827	784	3.76
26	A	666	632	10.67
27	A	444	421	0.56
28	A	332	315	0.73
29	A	242	230	0.02
30	A	100	95	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.296	-0.288
C2	0.550	0.569	0.274
C3	-0.727	-0.245	0.402
C4	-1.848	-0.019	-0.301
H5	-0.686	-1.079	1.102
H6	1.452	-0.672	-1.282
H7	2.635	0.293	-0.366
H8	1.904	-1.153	0.367
H9	0.835	0.969	1.255
H10	0.369	1.422	-0.393
H11	-1.918	0.803	-1.009
H12	-2.731	-0.640	-0.191

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5558	2.5375	3.5734	2.8828	1.0944	1.0952	1.0953	2.1806	2.1847	3.8636	4.4606
C2	1.5558		1.5194	2.5348	2.2208	2.1845	2.1981	2.1922	1.0977	1.0974	2.7917	3.5280
C3	2.5375	1.5194		1.3421	1.0903	2.7858	3.4896	2.7826	2.1543	2.1471	2.1234	2.1278
C4	3.5734	2.5348	1.3421		2.1076	3.5036	4.4940	3.9755	3.2551	2.6455	1.0874	1.0857
H5	2.8828	2.2208	1.0903	2.1076		3.2277	3.8815	2.6927	2.5558	3.0992	3.0854	2.4596
H6	1.0944	2.1845	2.7858	3.5036	3.2277		1.7806	1.7764	3.0836	2.5190	3.6887	4.3230
H7	1.0952	2.1981	3.4896	4.4940	3.8815	1.7806		1.7784	2.5145	2.5316	4.6267	5.4497
H8	1.0953	2.1922	2.7826	3.9755	2.6927	1.7764	1.7784		2.5355	3.0922	4.5085	4.6966
H9	2.1806	1.0977	2.1543	3.2551	2.5558	3.0836	2.5145	2.5355		1.7723	3.5693	4.1717
H10	2.1847	1.0974	2.1471	2.6455	3.0992	2.5190	2.5316	3.0922	1.7723		2.4485	3.7290
H11	3.8636	2.7917	2.1234	1.0874	3.0854	3.6887	4.6267	4.5085	3.5693	2.4485		1.8473
H12	4.4606	3.5280	2.1278	1.0857	2.4596	4.3230	5.4497	4.6966	4.1717	3.7290	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.195	C1	C2	H9	109.310
C1	C2	H10	109.638	C2	C1	H6	109.807
C2	C1	H7	110.826	C2	C1	H8	110.349
C2	C3	C4	124.583	C2	C3	H5	115.654
C3	C2	H9	109.750	C3	C2	H10	109.202
C3	C4	H11	121.495	C3	C4	H12	122.068
C4	C3	H5	119.742	H6	C1	H7	108.820
H6	C1	H8	108.431	H7	C1	H8	108.553
H9	C2	H10	107.676	H11	C4	H12	116.437

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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