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	hartrees
Energy at 0K	-156.992237
Energy at 298.15K	-157.000072
HF Energy	-156.992237
Nuclear repulsion energy	116.157714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3145	16.18
2	A	3068	3050	3.12
3	A	3057	3039	28.33
4	A	3053	3035	44.22
5	A	3048	3030	11.27
6	A	2999	2981	9.57
7	A	2968	2951	30.72
8	A	2945	2928	26.50
9	A	1671	1662	10.65
10	A	1430	1422	4.50
11	A	1418	1410	5.94
12	A	1402	1394	3.40
13	A	1381	1373	1.40
14	A	1340	1333	0.69
15	A	1287	1280	2.30
16	A	1261	1254	2.71
17	A	1236	1229	0.12
18	A	1154	1147	0.68
19	A	1051	1045	2.67
20	A	1018	1012	1.82
21	A	991	985	9.97
22	A	946	941	3.17
23	A	890	885	30.70
24	A	845	840	2.50
25	A	770	765	3.54
26	A	634	630	8.07
27	A	421	418	0.73
28	A	305	303	0.39
29	A	231	229	0.03
30	A	107	106	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	-0.238	-0.299
C2	0.542	0.514	0.316
C3	-0.720	-0.305	0.332
C4	-1.872	0.024	-0.277
H5	-0.665	-1.260	0.888
H6	1.537	-0.499	-1.359
H7	2.658	0.373	-0.261
H8	1.936	-1.185	0.245
H9	0.801	0.800	1.361
H10	0.363	1.463	-0.234
H11	-1.971	0.964	-0.845
H12	-2.758	-0.627	-0.229

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5376	2.5346	3.6154	2.8647	1.1091	1.1088	1.1102	2.1684	2.1858	3.9332	4.5086
C2	1.5376		1.5042	2.5334	2.2204	2.1956	2.1976	2.1988	1.1143	1.1111	2.8047	3.5335
C3	2.5346	1.5042		1.3441	1.1066	2.8270	3.4960	2.7996	2.1431	2.1486	2.1358	2.1379
C4	3.6154	2.5334	1.3441		2.1128	3.6145	4.5433	4.0294	3.2299	2.6580	1.1027	1.1004
H5	2.8647	2.2204	1.1066	2.1128		3.2368	3.8768	2.6805	2.5721	3.1189	3.1076	2.4552
H6	1.1091	2.1956	2.8270	3.6145	3.2368		1.7950	1.7892	3.1025	2.5482	3.8354	4.4424
H7	1.1088	2.1976	3.4960	4.5433	3.8768	1.7950		1.7904	2.5019	2.5407	4.7028	5.5071
H8	1.1102	2.1988	2.7996	4.0294	2.6805	1.7892	1.7904		2.5442	3.1169	4.5905	4.7504
H9	2.1684	1.1143	2.1431	3.2299	2.5721	3.1025	2.5019	2.5442		1.7819	3.5472	4.1511
H10	2.1858	1.1111	2.1486	2.6580	3.1189	2.5482	2.5407	3.1169	1.7819		2.4636	3.7555
H11	3.9332	2.8047	2.1358	1.1027	3.1076	3.8354	4.7028	4.5905	3.5472	2.4636		1.8789
H12	4.5086	3.5335	2.1379	1.1004	2.4552	4.4424	5.5071	4.7504	4.1511	3.7555	1.8789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.862	C1	C2	H9	108.660
C1	C2	H10	110.191	C2	C1	H6	111.069
C2	C1	H7	111.253	C2	C1	H8	111.265
C2	C3	C4	125.513	C2	C3	H5	115.687
C3	C2	H9	108.946	C3	C2	H10	109.561
C3	C4	H11	121.280	C3	C4	H12	121.678
C4	C3	H5	118.795	H6	C1	H7	108.058
H6	C1	H8	107.446	H7	C1	H8	107.575
H9	C2	H10	106.403	H11	C4	H12	117.042

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

using model chemistry: PBEPBEultrafine/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	-0.066
2	C	-0.023
3	C	-0.088
4	C	-0.008
5	H	-0.008
6	H	0.040
7	H	0.029
8	H	0.033
9	H	0.037
10	H	0.015
11	H	0.016
12	H	0.024

	x	y	z	Total
	0.388	0.037	0.110	0.405
CHELPG
AIM
ESP

	x	y	z
x	9.121	-0.007	0.908
y	-0.007	6.185	-0.636
z	0.908	-0.636	5.584

<r²>	104.157
(<r²>)^1/2	10.206

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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