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	hartrees
Energy at 0K	-156.835842
Energy at 298.15K	-156.843831
HF Energy	-156.160361
Nuclear repulsion energy	117.556237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3087	10.35
2	A	3175	2995	3.16
3	A	3165	2985	32.27
4	A	3163	2984	19.32
5	A	3158	2979	15.53
6	A	3115	2939	6.21
7	A	3068	2895	26.59
8	A	3062	2889	18.43
9	A	1694	1598	9.51
10	A	1524	1438	5.60
11	A	1517	1431	7.02
12	A	1498	1413	4.19
13	A	1460	1378	2.18
14	A	1414	1334	2.53
15	A	1348	1271	1.33
16	A	1318	1243	0.76
17	A	1298	1225	0.17
18	A	1208	1140	0.31
19	A	1102	1039	3.69
20	A	1050	991	2.50
21	A	1032	973	14.13
22	A	988	932	1.96
23	A	942	888	39.84
24	A	875	825	2.00
25	A	799	753	2.64
26	A	660	623	10.98
27	A	433	409	0.62
28	A	320	302	0.62
29	A	241	227	0.04
30	A	106	100	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.698	-0.267	-0.297
C2	0.542	0.539	0.297
C3	-0.713	-0.271	0.375
C4	-1.835	0.003	-0.294
H5	-0.680	-1.155	1.006
H6	1.463	-0.581	-1.313
H7	2.615	0.319	-0.322
H8	1.888	-1.164	0.294
H9	0.819	0.876	1.299
H10	0.361	1.433	-0.303
H11	-1.904	0.873	-0.935
H12	-2.709	-0.629	-0.214

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5023	3.5433	2.8525	1.0893	1.0894	1.0901	2.1507	2.1628	3.8313	4.4220
C2	1.5290		1.4954	2.5074	2.2055	2.1666	2.1747	2.1705	1.0932	1.0917	2.7589	3.4917
C3	2.5023	1.4954		1.3347	1.0871	2.7713	3.4510	2.7513	2.1256	2.1247	2.1076	2.1115
C4	3.5433	2.5074	1.3347		2.0897	3.5015	4.4619	3.9460	3.2166	2.6206	1.0829	1.0810
H5	2.8525	2.2055	1.0871	2.0897		3.2097	3.8462	2.6649	2.5414	3.0811	3.0627	2.4257
H6	1.0893	2.1666	2.7713	3.5015	3.2097		1.7665	1.7615	3.0595	2.5079	3.6867	4.3145
H7	1.0894	2.1747	3.4510	4.4619	3.8462	1.7665		1.7626	2.4823	2.5145	4.5940	5.4088
H8	1.0901	2.1705	2.7513	3.9460	2.6649	1.7615	1.7626		2.5130	3.0710	4.4763	4.6557
H9	2.1507	1.0932	2.1256	3.2166	2.5414	3.0595	2.4823	2.5130		1.7566	3.5225	4.1236
H10	2.1628	1.0917	2.1247	2.6206	3.0811	2.5079	2.5145	3.0710	1.7566		2.4172	3.6988
H11	3.8313	2.7589	2.1076	1.0829	3.0627	3.6867	4.5940	4.4763	3.5225	2.4172		1.8501
H12	4.4220	3.4917	2.1115	1.0810	2.4257	4.3145	5.4088	4.6557	4.1236	3.6988	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.653	C1	C2	H9	109.074
C1	C2	H10	110.114	C2	C1	H6	110.559
C2	C1	H7	111.203	C2	C1	H8	110.822
C2	C3	C4	124.648	C2	C3	H5	116.413
C3	C2	H9	109.422	C3	C2	H10	109.437
C3	C4	H11	120.977	C3	C4	H12	121.514
C4	C3	H5	118.920	H6	C1	H7	108.346
H6	C1	H8	107.851	H7	C1	H8	107.940
H9	C2	H10	107.026	H11	C4	H12	117.509

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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