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	hartrees
Energy at 0K	-156.992232
Energy at 298.15K	-157.000066
HF Energy	-156.992232
Nuclear repulsion energy	116.161923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3145	16.13
2	A	3068	3050	3.18
3	A	3058	3040	27.81
4	A	3053	3035	46.57
5	A	3048	3030	9.46
6	A	2999	2982	9.57
7	A	2969	2952	30.65
8	A	2946	2929	26.53
9	A	1672	1662	10.65
10	A	1430	1422	4.51
11	A	1418	1410	5.85
12	A	1401	1393	3.46
13	A	1382	1374	1.36
14	A	1341	1333	0.69
15	A	1287	1280	2.36
16	A	1261	1253	2.65
17	A	1236	1229	0.14
18	A	1154	1148	0.68
19	A	1051	1045	2.68
20	A	1018	1012	1.74
21	A	990	984	9.84
22	A	946	941	3.18
23	A	890	885	30.99
24	A	845	840	2.50
25	A	771	766	3.53
26	A	634	630	7.98
27	A	421	418	0.74
28	A	304	302	0.39
29	A	232	231	0.02
30	A	105	105	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-0.240	-0.299
C2	0.542	0.515	0.316
C3	-0.720	-0.303	0.335
C4	-1.871	0.023	-0.278
H5	-0.666	-1.255	0.895
H6	1.533	-0.505	-1.358
H7	2.657	0.372	-0.266
H8	1.937	-1.184	0.247
H9	0.803	0.803	1.360
H10	0.363	1.463	-0.236
H11	-1.970	0.960	-0.852
H12	-2.757	-0.628	-0.228

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5376	2.5341	3.6133	2.8656	1.1091	1.1088	1.1102	2.1687	2.1859	3.9307	4.5067
C2	1.5376		1.5044	2.5337	2.2205	2.1954	2.1975	2.1992	1.1142	1.1110	2.8053	3.5337
C3	2.5341	1.5044		1.3441	1.1066	2.8249	3.4957	2.8006	2.1433	2.1483	2.1360	2.1379
C4	3.6133	2.5337	1.3441		2.1128	3.6098	4.5412	4.0291	3.2315	2.6579	1.1027	1.1004
H5	2.8656	2.2205	1.1066	2.1128		3.2364	3.8780	2.6831	2.5710	3.1186	3.1077	2.4551
H6	1.1091	2.1954	2.8249	3.6098	3.2364		1.7950	1.7892	3.1026	2.5487	3.8298	4.4375
H7	1.1088	2.1975	3.4957	4.5412	3.8780	1.7950		1.7903	2.5032	2.5398	4.6999	5.5052
H8	1.1102	2.1992	2.8006	4.0291	2.6831	1.7892	1.7903		2.5438	3.1171	4.5896	4.7503
H9	2.1687	1.1142	2.1433	3.2315	2.5710	3.1026	2.5032	2.5438		1.7822	3.5501	4.1524
H10	2.1859	1.1110	2.1483	2.6579	3.1186	2.5487	2.5398	3.1171	1.7822		2.4641	3.7554
H11	3.9307	2.8053	2.1360	1.1027	3.1077	3.8298	4.6999	4.5896	3.5501	2.4641		1.8787
H12	4.5067	3.5337	2.1379	1.1004	2.4551	4.4375	5.5052	4.7503	4.1524	3.7554	1.8787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.820	C1	C2	H9	108.686
C1	C2	H10	110.193	C2	C1	H6	111.055
C2	C1	H7	111.243	C2	C1	H8	111.291
C2	C3	C4	125.523	C2	C3	H5	115.678
C3	C2	H9	108.962	C3	C2	H10	109.534
C3	C4	H11	121.303	C3	C4	H12	121.676
C4	C3	H5	118.794	H6	C1	H7	108.056
H6	C1	H8	107.452	H7	C1	H8	107.569
H9	C2	H10	106.434	H11	C4	H12	117.021

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

using model chemistry: PBEPBE/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	0.109	0.405
CHELPG
AIM
ESP

	x	y	z
x	9.118	-0.003	0.910
y	-0.003	6.178	-0.638
z	0.910	-0.638	5.593

<r²>	104.122
(<r²>)^1/2	10.204

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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