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	hartrees
Energy at 0K	-155.204959
Energy at 298.15K	-155.212545
HF Energy	-155.204959
Nuclear repulsion energy	114.728678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3436	3179	1.04
2	A	3377	3125	4.07
3	A	3373	3121	3.85
4	A	3332	3083	3.41
5	A	3321	3072	1.78
6	A	3288	3042	9.16
7	A	3218	2977	5.18
8	A	3210	2970	2.70
9	A	1782	1649	2.30
10	A	1651	1527	2.38
11	A	1643	1520	3.04
12	A	1613	1493	1.46
13	A	1539	1424	0.57
14	A	1523	1409	0.70
15	A	1421	1315	6.37
16	A	1369	1267	3.60
17	A	1352	1251	0.18
18	A	1244	1151	0.03
19	A	1142	1056	2.49
20	A	1075	995	4.43
21	A	1056	977	1.88
22	A	1031	954	3.12
23	A	943	872	18.55
24	A	885	819	1.10
25	A	833	771	4.69
26	A	651	603	4.45
27	A	425	393	0.60
28	A	315	291	0.53
29	A	214	198	0.02
30	A	94	87	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.761	-0.257	-0.304
C2	0.552	0.537	0.319
C3	-0.746	-0.304	0.352
C4	-1.887	0.019	-0.290
H5	-0.693	-1.237	0.950
H6	1.544	-0.540	-1.354
H7	2.677	0.367	-0.291
H8	1.960	-1.183	0.273
H9	0.822	0.836	1.358
H10	0.377	1.467	-0.264
H11	-1.976	0.939	-0.896
H12	-2.788	-0.618	-0.237

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5756	2.5923	3.6592	2.9254	1.1084	1.1089	1.1086	2.2005	2.2115	3.9679	4.5638
C2	1.5756		1.5468	2.5666	2.2573	2.2232	2.2179	2.2230	1.1150	1.1114	2.8326	3.5768
C3	2.5923	1.5468		1.3491	1.1090	2.8654	3.5474	2.8458	2.1845	2.1861	2.1481	2.1481
C4	3.6592	2.5666	1.3491		2.1310	3.6359	4.5780	4.0697	3.2749	2.6878	1.1045	1.1042
H5	2.9254	2.2573	1.1090	2.1310		3.2861	3.9338	2.7385	2.6004	3.1514	3.1280	2.4858
H6	1.1084	2.2232	2.8654	3.6359	3.2861		1.7994	1.7981	3.1258	2.5645	3.8450	4.4742
H7	1.1089	2.2179	3.5474	4.5780	3.9338	1.7994		1.7988	2.5261	2.5496	4.7268	5.5535
H8	1.1086	2.2230	2.8458	4.0697	2.7385	1.7981	1.7988		2.5588	3.1327	4.6209	4.8082
H9	2.2005	1.1150	2.1845	3.2749	2.6004	3.1258	2.5261	2.5588		1.7967	3.5942	4.2059
H10	2.2115	1.1114	2.1861	2.6878	3.1514	2.5645	2.5496	3.1327	1.7967		2.4927	3.7898
H11	3.9679	2.8326	2.1481	1.1045	3.1280	3.8450	4.7268	4.6209	3.5942	2.4927		1.8750
H12	4.5638	3.5768	2.1481	1.1042	2.4858	4.4742	5.5535	4.8082	4.2059	3.7898	1.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.236	C1	C2	H9	108.531
C1	C2	H10	109.567	C2	C1	H6	110.644
C2	C1	H7	110.205	C2	C1	H8	110.617
C2	C3	C4	124.681	C2	C3	H5	115.419
C3	C2	H9	109.228	C3	C2	H10	109.556
C3	C4	H11	121.893	C3	C4	H12	121.920
C4	C3	H5	119.898	H6	C1	H7	108.494
H6	C1	H8	108.391	H7	C1	H8	108.420
H9	C2	H10	107.609	H11	C4	H12	116.187

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

using model chemistry: BLYP/STO-3G

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	-0.210
2	C	-0.130
3	C	-0.071
4	C	-0.162
5	H	0.069
6	H	0.073
7	H	0.072
8	H	0.071
9	H	0.074
10	H	0.073
11	H	0.070
12	H	0.072

	x	y	z	Total
	0.306	0.030	0.055	0.312
CHELPG
AIM
ESP

	x	y	z
x	4.852	0.037	0.745
y	0.037	2.943	-0.520
z	0.745	-0.520	2.662

<r²>	105.137
(<r²>)^1/2	10.254

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

using model chemistry: BLYP/STO-3G

States and conformations

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