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	hartrees
Energy at 0K	-157.007141
Energy at 298.15K	-157.015118
HF Energy	-156.836292
Nuclear repulsion energy	117.004992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3105	20.56
2	A	3189	3027	5.07
3	A	3170	3009	34.99
4	A	3160	3000	33.54
5	A	3152	2992	32.41
6	A	3107	2949	11.61
7	A	3079	2923	28.90
8	A	3060	2904	29.44
9	A	1736	1648	6.40
10	A	1557	1478	4.06
11	A	1549	1470	5.21
12	A	1533	1455	2.60
13	A	1493	1417	1.26
14	A	1456	1382	1.13
15	A	1381	1311	3.81
16	A	1344	1275	1.51
17	A	1321	1254	0.06
18	A	1227	1165	0.20
19	A	1119	1062	3.19
20	A	1053	1000	3.87
21	A	1039	986	9.53
22	A	1007	956	2.58
23	A	938	891	37.79
24	A	877	833	1.46
25	A	811	770	2.67
26	A	659	625	8.04
27	A	437	414	0.72
28	A	320	304	0.44
29	A	239	227	0.03
30	A	109	103	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.249	-0.296
C2	0.541	0.523	0.308
C3	-0.719	-0.295	0.346
C4	-1.856	0.017	-0.282
H5	-0.671	-1.216	0.926
H6	1.509	-0.534	-1.330
H7	2.633	0.356	-0.288
H8	1.923	-1.165	0.267
H9	0.804	0.833	1.328
H10	0.363	1.441	-0.263
H11	-1.948	0.924	-0.873
H12	-2.734	-0.618	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5345	2.5243	3.5871	2.8555	1.0934	1.0938	1.0944	2.1566	2.1679	3.8949	4.4707
C2	1.5345		1.5026	2.5196	2.2079	2.1771	2.1815	2.1816	1.0978	1.0955	2.7840	3.5084
C3	2.5243	1.5026		1.3352	1.0900	2.7991	3.4730	2.7827	2.1347	2.1339	2.1165	2.1186
C4	3.5871	2.5196	1.3352		2.0936	3.5676	4.5012	3.9969	3.2144	2.6365	1.0864	1.0847
H5	2.8555	2.2079	1.0900	2.0936		3.2112	3.8550	2.6764	2.5570	3.0890	3.0734	2.4369
H6	1.0934	2.1771	2.7991	3.5676	3.2112		1.7719	1.7672	3.0714	2.5201	3.7795	4.3851
H7	1.0938	2.1815	3.4730	4.5012	3.8550	1.7719		1.7682	2.4867	2.5153	4.6524	5.4542
H8	1.0944	2.1816	2.7827	3.9969	2.6764	1.7672	1.7682		2.5235	3.0825	4.5435	4.7141
H9	2.1566	1.0978	2.1347	3.2144	2.5570	3.0714	2.4867	2.5235		1.7591	3.5252	4.1274
H10	2.1679	1.0955	2.1339	2.6365	3.0890	2.5201	2.5153	3.0825	1.7591		2.4456	3.7187
H11	3.8949	2.7840	2.1165	1.0864	3.0734	3.7795	4.6524	4.5435	3.5252	2.4456		1.8472
H12	4.4707	3.5084	2.1186	1.0847	2.4369	4.3851	5.4542	4.7141	4.1274	3.7187	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.428	C1	C2	H9	108.890
C1	C2	H10	109.908	C2	C1	H6	110.766
C2	C1	H7	111.093	C2	C1	H8	111.058
C2	C3	C4	125.109	C2	C3	H5	115.862
C3	C2	H9	109.361	C3	C2	H10	109.438
C3	C4	H11	121.524	C3	C4	H12	121.871
C4	C3	H5	119.023	H6	C1	H7	108.220
H6	C1	H8	107.754	H7	C1	H8	107.814
H9	C2	H10	106.644	H11	C4	H12	116.604

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	-0.456
2	C	-0.312
3	C	-0.059
4	C	-0.354
5	H	0.136
6	H	0.157
7	H	0.151
8	H	0.149
9	H	0.151
10	H	0.148
11	H	0.143
12	H	0.147

	x	y	z	Total
	0.291	0.013	0.083	0.303
CHELPG
AIM
ESP

	x	y	z
x	8.037	0.037	0.964
y	0.037	5.458	-0.677
z	0.964	-0.677	5.027

<r²>	102.775
(<r²>)^1/2	10.138

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)