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	hartrees
Energy at 0K	-156.915030
Energy at 298.15K	-156.923046
HF Energy	-156.792636
Nuclear repulsion energy	116.476034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	27.55
2	A	3176	3176	5.39
3	A	3156	3156	39.79
4	A	3145	3145	39.08
5	A	3136	3136	36.44
6	A	3086	3086	12.70
7	A	3060	3060	31.56
8	A	3040	3040	33.41
9	A	1720	1720	6.86
10	A	1569	1569	5.95
11	A	1562	1562	6.39
12	A	1549	1549	3.25
13	A	1511	1511	1.41
14	A	1472	1472	2.27
15	A	1396	1396	2.64
16	A	1365	1365	0.59
17	A	1331	1331	0.03
18	A	1243	1243	0.07
19	A	1134	1134	3.63
20	A	1055	1055	6.42
21	A	1044	1044	8.23
22	A	1027	1027	3.03
23	A	969	969	50.43
24	A	876	876	1.45
25	A	828	828	3.38
26	A	665	665	9.55
27	A	442	442	0.66
28	A	326	326	0.53
29	A	233	233	0.02
30	A	104	104	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	-0.248	-0.297
C2	0.542	0.524	0.310
C3	-0.724	-0.299	0.345
C4	-1.868	0.018	-0.282
H5	-0.670	-1.223	0.922
H6	1.523	-0.531	-1.334
H7	2.644	0.361	-0.285
H8	1.935	-1.166	0.268
H9	0.804	0.837	1.331
H10	0.364	1.442	-0.265
H11	-1.963	0.928	-0.869
H12	-2.748	-0.616	-0.229

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5444	2.5409	3.6122	2.8663	1.0951	1.0953	1.0962	2.1666	2.1760	3.9219	4.4973
C2	1.5444		1.5106	2.5331	2.2130	2.1855	2.1905	2.1906	1.0998	1.0977	2.7984	3.5233
C3	2.5409	1.5106		1.3426	1.0910	2.8144	3.4895	2.7980	2.1443	2.1419	2.1248	2.1274
C4	3.6122	2.5331	1.3426		2.1037	3.5930	4.5253	4.0211	3.2269	2.6483	1.0872	1.0853
H5	2.8663	2.2130	1.0910	2.1037		3.2213	3.8667	2.6866	2.5662	3.0956	3.0836	2.4519
H6	1.0951	2.1855	2.8144	3.5930	3.2213		1.7752	1.7712	3.0807	2.5257	3.8078	4.4121
H7	1.0953	2.1905	3.4895	4.5253	3.8667	1.7752		1.7725	2.4952	2.5230	4.6786	5.4798
H8	1.0962	2.1906	2.7980	4.0211	2.6866	1.7712	1.7725		2.5346	3.0910	4.5689	4.7412
H9	2.1666	1.0998	2.1443	3.2269	2.5662	3.0807	2.4952	2.5346		1.7625	3.5365	4.1425
H10	2.1760	1.0977	2.1419	2.6483	3.0956	2.5257	2.5230	3.0910	1.7625		2.4592	3.7312
H11	3.9219	2.7984	2.1248	1.0872	3.0836	3.8078	4.6786	4.5689	3.5365	2.4592		1.8460
H12	4.4973	3.5233	2.1274	1.0853	2.4519	4.4121	5.4798	4.7412	4.1425	3.7312	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.553	C1	C2	H9	108.884
C1	C2	H10	109.736	C2	C1	H6	110.638
C2	C1	H7	111.018	C2	C1	H8	110.974
C2	C3	C4	125.100	C2	C3	H5	115.616
C3	C2	H9	109.450	C3	C2	H10	109.391
C3	C4	H11	121.615	C3	C4	H12	122.023
C4	C3	H5	119.279	H6	C1	H7	108.279
H6	C1	H8	107.857	H7	C1	H8	107.953
H9	C2	H10	106.651	H11	C4	H12	116.361

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

using model chemistry: B2PLYP/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	-0.405
2	C	-0.306
3	C	-0.049
4	C	-0.305
5	H	0.123
6	H	0.143
7	H	0.135
8	H	0.135
9	H	0.141
10	H	0.136
11	H	0.124
12	H	0.127

	x	y	z	Total
	0.307	0.009	0.086	0.319
CHELPG
AIM
ESP

	x	y	z
x	7.985	0.022	1.022
y	0.022	5.415	-0.726
z	1.022	-0.726	4.952

<r²>	103.888
(<r²>)^1/2	10.193

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

using model chemistry: B2PLYP/6-31G

States and conformations

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