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	hartrees
Energy at 0K	-157.025058
Energy at 298.15K	-157.033015
HF Energy	-157.025058
Nuclear repulsion energy	116.964307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3132	13.19
2	A	3161	3039	2.84
3	A	3148	3027	32.55
4	A	3147	3026	27.61
5	A	3140	3019	17.60
6	A	3094	2975	8.25
7	A	3055	2937	28.11
8	A	3040	2923	26.54
9	A	1741	1674	10.71
10	A	1479	1422	5.71
11	A	1467	1410	6.59
12	A	1452	1396	4.08
13	A	1430	1375	2.39
14	A	1390	1337	1.51
15	A	1335	1284	2.08
16	A	1303	1253	1.72
17	A	1279	1230	0.14
18	A	1194	1148	0.71
19	A	1092	1050	3.27
20	A	1055	1014	2.32
21	A	1028	989	9.41
22	A	976	939	3.35
23	A	937	901	36.71
24	A	873	839	2.31
25	A	793	762	3.57
26	A	656	631	8.99
27	A	432	416	0.75
28	A	313	301	0.44
29	A	238	228	0.03
30	A	108	104	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.239	-0.297
C2	0.540	0.512	0.314
C3	-0.716	-0.302	0.332
C4	-1.857	0.024	-0.276
H5	-0.665	-1.247	0.889
H6	1.520	-0.504	-1.347
H7	2.638	0.369	-0.268
H8	1.924	-1.175	0.248
H9	0.796	0.800	1.350
H10	0.361	1.452	-0.236
H11	-1.953	0.954	-0.846
H12	-2.737	-0.622	-0.227

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5271	2.5178	3.5877	2.8488	1.1011	1.1008	1.1021	2.1554	2.1704	3.9016	4.4750
C2	1.5271		1.4971	2.5166	2.2089	2.1794	2.1819	2.1833	1.1055	1.1027	2.7847	3.5098
C3	2.5178	1.4971		1.3336	1.0983	2.8035	3.4729	2.7820	2.1300	2.1347	2.1201	2.1213
C4	3.5877	2.5166	1.3336		2.0965	3.5816	4.5084	4.0012	3.2076	2.6382	1.0948	1.0926
H5	2.8488	2.2089	1.0983	2.0965		3.2130	3.8550	2.6680	2.5571	3.0986	3.0845	2.4354
H6	1.1011	2.1794	2.8035	3.5816	3.2130		1.7821	1.7769	3.0814	2.5300	3.7997	4.4032
H7	1.1008	2.1819	3.4729	4.5084	3.8550	1.7821		1.7777	2.4890	2.5215	4.6642	5.4659
H8	1.1021	2.1833	2.7820	4.0012	2.6680	1.7769	1.7777		2.5267	3.0944	4.5564	4.7179
H9	2.1554	1.1055	2.1300	3.2076	2.5571	3.0814	2.4890	2.5267		1.7688	3.5220	4.1225
H10	2.1704	1.1027	2.1347	2.6382	3.0986	2.5300	2.5215	3.0944	1.7688		2.4442	3.7279
H11	3.9016	2.7847	2.1201	1.0948	3.0845	3.7997	4.6642	4.5564	3.5220	2.4442		1.8656
H12	4.4750	3.5098	2.1213	1.0926	2.4354	4.4032	5.4659	4.7179	4.1225	3.7279	1.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.722	C1	C2	H9	108.869
C1	C2	H10	110.198	C2	C1	H6	111.006
C2	C1	H7	111.228	C2	C1	H8	111.251
C2	C3	C4	125.407	C2	C3	H5	115.810
C3	C2	H9	108.926	C3	C2	H10	109.462
C3	C4	H11	121.321	C3	C4	H12	121.620
C4	C3	H5	118.778	H6	C1	H7	108.067
H6	C1	H8	107.511	H7	C1	H8	107.608
H9	C2	H10	106.459	H11	C4	H12	117.059

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.096
2	C	-0.054
3	C	-0.119
4	C	-0.035
5	H	0.013
6	H	0.051
7	H	0.041
8	H	0.044
9	H	0.050
10	H	0.031
11	H	0.033
12	H	0.040

	x	y	z	Total
	0.373	0.034	0.102	0.388
CHELPG
AIM
ESP

	x	y	z
x	8.759	-0.052	0.920
y	-0.052	5.964	-0.610
z	0.920	-0.610	5.451

<r²>	102.804
(<r²>)^1/2	10.139

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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