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	hartrees
Energy at 0K	-156.981263
Energy at 298.15K	-156.989281
HF Energy	-156.981263
Nuclear repulsion energy	116.930928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3130	23.04
2	A	3184	3044	4.14
3	A	3165	3025	40.70
4	A	3160	3021	31.63
5	A	3150	3012	27.21
6	A	3101	2964	9.48
7	A	3065	2929	31.04
8	A	3045	2911	29.95
9	A	1749	1671	9.75
10	A	1551	1483	8.88
11	A	1543	1475	8.88
12	A	1530	1462	5.50
13	A	1497	1431	2.42
14	A	1455	1391	5.44
15	A	1380	1320	1.12
16	A	1356	1296	0.52
17	A	1320	1262	0.05
18	A	1238	1183	0.11
19	A	1128	1078	3.95
20	A	1068	1021	1.88
21	A	1052	1006	9.96
22	A	1021	976	5.46
23	A	985	942	63.58
24	A	885	846	2.16
25	A	824	788	4.78
26	A	669	640	11.71
27	A	443	424	0.77
28	A	323	309	0.65
29	A	232	222	0.02
30	A	105	100	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.245	-0.295
C2	0.539	0.521	0.308
C3	-0.718	-0.299	0.339
C4	-1.860	0.019	-0.277
H5	-0.659	-1.230	0.907
H6	1.519	-0.524	-1.333
H7	2.637	0.361	-0.277
H8	1.923	-1.167	0.265
H9	0.799	0.829	1.332
H10	0.363	1.443	-0.261
H11	-1.960	0.934	-0.855
H12	-2.738	-0.619	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5347	2.5239	3.5947	2.8445	1.0951	1.0953	1.0964	2.1579	2.1695	3.9089	4.4785
C2	1.5347		1.5016	2.5204	2.2043	2.1784	2.1831	2.1833	1.1005	1.0975	2.7870	3.5104
C3	2.5239	1.5016		1.3359	1.0916	2.8018	3.4739	2.7810	2.1355	2.1362	2.1185	2.1213
C4	3.5947	2.5204	1.3359		2.0981	3.5820	4.5100	4.0018	3.2118	2.6405	1.0875	1.0856
H5	2.8445	2.2043	1.0916	2.0981		3.2027	3.8455	2.6610	2.5582	3.0903	3.0786	2.4449
H6	1.0951	2.1784	2.8018	3.5820	3.2027		1.7746	1.7699	3.0746	2.5212	3.8020	4.3995
H7	1.0953	2.1831	3.4739	4.5100	3.8455	1.7746		1.7711	2.4867	2.5183	4.6680	5.4632
H8	1.0964	2.1833	2.7810	4.0018	2.6610	1.7699	1.7711		2.5272	3.0862	4.5548	4.7186
H9	2.1579	1.1005	2.1355	3.2118	2.5582	3.0746	2.4867	2.5272		1.7618	3.5219	4.1267
H10	2.1695	1.0975	2.1362	2.6405	3.0903	2.5212	2.5183	3.0862	1.7618		2.4508	3.7237
H11	3.9089	2.7870	2.1185	1.0875	3.0786	3.8020	4.6680	4.5548	3.5219	2.4508		1.8474
H12	4.4785	3.5104	2.1213	1.0856	2.4449	4.3995	5.4632	4.7186	4.1267	3.7237	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.451	C1	C2	H9	108.831
C1	C2	H10	109.904	C2	C1	H6	110.749
C2	C1	H7	111.117	C2	C1	H8	111.063
C2	C3	C4	125.209	C2	C3	H5	115.524
C3	C2	H9	109.348	C3	C2	H10	109.575
C3	C4	H11	121.558	C3	C4	H12	121.996
C4	C3	H5	119.262	H6	C1	H7	108.225
H6	C1	H8	107.727	H7	C1	H8	107.823
H9	C2	H10	106.554	H11	C4	H12	116.446

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.490
2	C	-0.376
3	C	-0.075
4	C	-0.361
5	H	0.153
6	H	0.173
7	H	0.165
8	H	0.164
9	H	0.174
10	H	0.168
11	H	0.151
12	H	0.154

	x	y	z	Total
	0.351	0.012	0.094	0.363
CHELPG
AIM
ESP

	x	y	z
x	8.105	0.002	1.034
y	0.002	5.444	-0.705
z	1.034	-0.705	4.960

<r²>	102.839
(<r²>)^1/2	10.141

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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