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	hartrees
Energy at 0K	-156.134803
Energy at 298.15K	-156.142705
HF Energy	-156.134803
Nuclear repulsion energy	116.228961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3132	18.74
2	A	3078	3050	3.19
3	A	3068	3040	39.84
4	A	3064	3036	21.75
5	A	3054	3027	17.83
6	A	3015	2988	4.61
7	A	2982	2955	24.84
8	A	2965	2938	21.14
9	A	1666	1651	8.45
10	A	1524	1510	6.57
11	A	1517	1503	8.68
12	A	1492	1478	6.04
13	A	1458	1445	2.02
14	A	1406	1393	4.73
15	A	1325	1313	0.41
16	A	1317	1305	0.88
17	A	1289	1278	0.13
18	A	1189	1179	0.09
19	A	1085	1075	4.04
20	A	1011	1002	12.76
21	A	1000	991	6.87
22	A	986	977	2.49
23	A	916	908	53.15
24	A	845	838	2.18
25	A	795	788	5.80
26	A	642	637	12.52
27	A	430	426	0.73
28	A	318	315	0.87
29	A	228	226	0.02
30	A	102	101	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.278	-0.295
C2	0.545	0.556	0.291
C3	-0.722	-0.268	0.379
C4	-1.854	-0.004	-0.292
H5	-0.666	-1.152	1.030
H6	1.471	-0.613	-1.317
H7	2.646	0.319	-0.331
H8	1.904	-1.173	0.326
H9	0.828	0.913	1.301
H10	0.365	1.446	-0.340
H11	-1.934	0.868	-0.951
H12	-2.739	-0.642	-0.209

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5541	2.5318	3.5821	2.8640	1.1034	1.1041	1.1049	2.1818	2.1923	3.8832	4.4726
C2	1.5541		1.5140	2.5313	2.2204	2.1928	2.2037	2.1991	1.1087	1.1057	2.7900	3.5312
C3	2.5318	1.5140		1.3417	1.0994	2.7937	3.4918	2.7782	2.1559	2.1531	2.1276	2.1339
C4	3.5821	2.5313	1.3417		2.1155	3.5313	4.5112	3.9832	3.2516	2.6510	1.0959	1.0941
H5	2.8640	2.2204	1.0994	2.1155		3.2190	3.8710	2.6644	2.5632	3.1127	3.1001	2.4684
H6	1.1034	2.1928	2.7937	3.5313	3.2190		1.7950	1.7892	3.0980	2.5332	3.7304	4.3528
H7	1.1041	2.2037	3.4918	4.5112	3.8710	1.7950		1.7911	2.5144	2.5442	4.6539	5.4712
H8	1.1049	2.1991	2.7782	3.9832	2.6644	1.7892	1.7911		2.5412	3.1096	4.5302	4.7036
H9	2.1818	1.1087	2.1559	3.2516	2.5632	3.0980	2.5144	2.5412		1.7871	3.5644	4.1742
H10	2.1923	1.1057	2.1531	2.6510	3.1127	2.5332	2.5442	3.1096	1.7871		2.4478	3.7430
H11	3.8832	2.7900	2.1276	1.0959	3.1001	3.7304	4.6539	4.5302	3.5644	2.4478		1.8647
H12	4.4726	3.5312	2.1339	1.0941	2.4684	4.3528	5.4712	4.7036	4.1742	3.7430	1.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.209	C1	C2	H9	108.892
C1	C2	H10	109.876	C2	C1	H6	110.046
C2	C1	H7	110.862	C2	C1	H8	110.451
C2	C3	C4	124.741	C2	C3	H5	115.430
C3	C2	H9	109.605	C3	C2	H10	109.564
C3	C4	H11	121.246	C3	C4	H12	122.016
C4	C3	H5	119.809	H6	C1	H7	108.816
H6	C1	H8	108.238	H7	C1	H8	108.358
H9	C2	H10	107.620	H11	C4	H12	116.738

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.588
2	C	-0.471
3	C	-0.151
4	C	-0.400
5	H	0.191
6	H	0.212
7	H	0.203
8	H	0.201
9	H	0.215
10	H	0.208
11	H	0.188
12	H	0.193

	x	y	z	Total
	0.336	0.001	0.055	0.340
CHELPG
AIM
ESP

	x	y	z
x	7.983	0.163	1.013
y	0.163	5.169	-0.744
z	1.013	-0.744	4.910

<r²>	103.203
(<r²>)^1/2	10.159

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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