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	hartrees
Energy at 0K	-156.321322
Energy at 298.15K	-156.329168
HF Energy	-156.321322
Nuclear repulsion energy	117.389765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3118	12.00
2	A	3088	3030	2.52
3	A	3081	3023	19.61
4	A	3070	3012	31.95
5	A	3063	3005	12.30
6	A	3013	2956	9.04
7	A	2989	2933	23.13
8	A	2960	2905	19.87
9	A	1716	1683	10.23
10	A	1470	1442	8.00
11	A	1457	1430	9.40
12	A	1437	1410	5.25
13	A	1408	1381	2.89
14	A	1369	1344	5.22
15	A	1306	1282	0.71
16	A	1269	1246	1.09
17	A	1250	1226	0.12
18	A	1175	1153	0.41
19	A	1075	1055	2.74
20	A	1041	1021	1.71
21	A	995	976	11.05
22	A	953	935	5.63
23	A	890	873	43.54
24	A	865	849	3.01
25	A	775	760	4.88
26	A	641	629	10.09
27	A	426	418	0.81
28	A	303	297	0.50
29	A	237	232	0.03
30	A	110	108	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-0.239	-0.294
C2	0.535	0.517	0.307
C3	-0.704	-0.301	0.333
C4	-1.847	0.021	-0.271
H5	-0.636	-1.254	0.882
H6	1.497	-0.518	-1.341
H7	2.630	0.361	-0.277
H8	1.903	-1.174	0.262
H9	0.797	0.823	1.340
H10	0.348	1.451	-0.256
H11	-1.946	0.959	-0.832
H12	-2.729	-0.627	-0.230

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5177	2.4904	3.5623	2.8098	1.1033	1.1032	1.1048	2.1507	2.1684	3.8800	4.4523
C2	1.5177		1.4848	2.5010	2.1995	2.1711	2.1808	2.1750	1.1092	1.1066	2.7653	3.5006
C3	2.4904	1.4848		1.3322	1.1021	2.7737	3.4539	2.7499	2.1293	2.1264	2.1181	2.1275
C4	3.5623	2.5010	1.3322		2.1027	3.5526	4.4907	3.9716	3.1990	2.6196	1.0978	1.0952
H5	2.8098	2.1995	1.1021	2.1027		3.1674	3.8239	2.6147	2.5654	3.0950	3.0905	2.4524
H6	1.1033	2.1711	2.7737	3.5526	3.1674		1.7865	1.7784	3.0789	2.5250	3.7804	4.3714
H7	1.1032	2.1808	3.4539	4.4907	3.8239	1.7865		1.7820	2.4876	2.5295	4.6481	5.4505
H8	1.1048	2.1750	2.7499	3.9716	2.6147	1.7784	1.7820		2.5246	3.0942	4.5337	4.6905
H9	2.1507	1.1092	2.1293	3.1990	2.5654	3.0789	2.4876	2.5246		1.7732	3.5018	4.1243
H10	2.1684	1.1066	2.1264	2.6196	3.0950	2.5250	2.5295	3.0942	1.7732		2.4150	3.7129
H11	3.8800	2.7653	2.1181	1.0978	3.0905	3.7804	4.6481	4.5337	3.5018	2.4150		1.8684
H12	4.4523	3.5006	2.1275	1.0952	2.4524	4.3714	5.4505	4.6905	4.1243	3.7129	1.8684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.080	C1	C2	H9	108.923
C1	C2	H10	110.455	C2	C1	H6	110.867
C2	C1	H7	111.658	C2	C1	H8	111.090
C2	C3	C4	125.110	C2	C3	H5	115.686
C3	C2	H9	109.490	C3	C2	H10	109.413
C3	C4	H11	121.002	C3	C4	H12	122.133
C4	C3	H5	119.189	H6	C1	H7	108.126
H6	C1	H8	107.295	H7	C1	H8	107.623
H9	C2	H10	106.308	H11	C4	H12	116.865

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

using model chemistry: LSDA/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	-0.535
2	C	-0.366
3	C	-0.038
4	C	-0.394
5	H	0.143
6	H	0.184
7	H	0.175
8	H	0.174
9	H	0.176
10	H	0.167
11	H	0.153
12	H	0.159

	x	y	z	Total
	0.373	0.011	0.100	0.387
CHELPG
AIM
ESP

	x	y	z
x	8.459	0.060	0.955
y	0.060	5.772	-0.674
z	0.955	-0.674	5.138

<r²>	101.655
(<r²>)^1/2	10.082

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

using model chemistry: LSDA/6-31G*

States and conformations

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