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	hartrees
Energy at 0K	-157.284435
Energy at 298.15K	-157.292407
HF Energy	-157.284435
Nuclear repulsion energy	117.237605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3101	18.49
2	A	3127	3023	5.13
3	A	3112	3008	30.91
4	A	3093	2990	34.32
5	A	3086	2984	35.96
6	A	3047	2945	8.91
7	A	3026	2925	31.07
8	A	3003	2903	25.57
9	A	1708	1651	12.63
10	A	1508	1458	5.51
11	A	1500	1450	5.93
12	A	1485	1436	3.65
13	A	1459	1411	1.97
14	A	1412	1365	1.64
15	A	1348	1303	2.29
16	A	1326	1282	1.16
17	A	1292	1249	0.10
18	A	1202	1162	0.31
19	A	1096	1060	3.83
20	A	1037	1003	9.70
21	A	1020	986	2.36
22	A	992	959	1.94
23	A	950	919	43.43
24	A	858	830	2.23
25	A	799	772	3.04
26	A	656	634	9.91
27	A	434	420	0.80
28	A	317	307	0.52
29	A	230	222	0.03
30	A	110	106	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.727	-0.244	-0.291
C2	0.537	0.518	0.306
C3	-0.721	-0.297	0.333
C4	-1.857	0.019	-0.276
H5	-0.669	-1.225	0.898
H6	1.534	-0.517	-1.329
H7	2.634	0.362	-0.263
H8	1.924	-1.163	0.263
H9	0.790	0.818	1.328
H10	0.364	1.439	-0.256
H11	-1.957	0.931	-0.853
H12	-2.729	-0.619	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5341	2.5273	3.5938	2.8494	1.0907	1.0908	1.0916	2.1513	2.1660	3.9070	4.4725
C2	1.5341		1.4994	2.5137	2.2006	2.1771	2.1781	2.1800	1.0953	1.0923	2.7802	3.4981
C3	2.5273	1.4994		1.3267	1.0874	2.8105	3.4707	2.7843	2.1256	2.1300	2.1069	2.1072
C4	3.5938	2.5137	1.3267		2.0819	3.5913	4.5039	3.9978	3.1969	2.6361	1.0839	1.0819
H5	2.8494	2.2006	1.0874	2.0819		3.2119	3.8438	2.6704	2.5471	3.0809	3.0607	2.4204
H6	1.0907	2.1771	2.8105	3.5913	3.2119		1.7664	1.7621	3.0658	2.5198	3.8092	4.4064
H7	1.0908	2.1781	3.4707	4.5039	3.8438	1.7664		1.7628	2.4774	2.5125	4.6628	5.4520
H8	1.0916	2.1800	2.7843	3.9978	2.6704	1.7621	1.7628		2.5190	3.0781	4.5484	4.7094
H9	2.1513	1.0953	2.1256	3.1969	2.5471	3.0658	2.4774	2.5190		1.7539	3.5090	4.1045
H10	2.1660	1.0923	2.1300	2.6361	3.0809	2.5198	2.5125	3.0781	1.7539		2.4490	3.7151
H11	3.9070	2.7802	2.1069	1.0839	3.0607	3.8092	4.6628	4.5484	3.5090	2.4490		1.8440
H12	4.4725	3.4981	2.1072	1.0819	2.4204	4.4064	5.4520	4.7094	4.1045	3.7151	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.840	C1	C2	H9	108.659
C1	C2	H10	109.980	C2	C1	H6	110.958
C2	C1	H7	111.023	C2	C1	H8	111.130
C2	C3	C4	125.500	C2	C3	H5	115.658
C3	C2	H9	109.020	C3	C2	H10	109.539
C3	C4	H11	121.531	C3	C4	H12	121.730
C4	C3	H5	118.839	H6	C1	H7	108.136
H6	C1	H8	107.697	H7	C1	H8	107.750
H9	C2	H10	106.603	H11	C4	H12	116.739

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.289
2	C	-0.136
3	C	-0.068
4	C	-0.288
5	H	0.107
6	H	0.097
7	H	0.096
8	H	0.091
9	H	0.092
10	H	0.084
11	H	0.105
12	H	0.110

	x	y	z	Total
	0.374	0.052	0.109	0.393
CHELPG
AIM
ESP

	x	y	z
x	9.402	-0.107	0.783
y	-0.107	6.487	-0.437
z	0.783	-0.437	6.166

<r²>	103.043
(<r²>)^1/2	10.151

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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