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	hartrees
Energy at 0K	-157.237509
Energy at 298.15K	-157.245479
HF Energy	-157.237509
Nuclear repulsion energy	117.584609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3101	14.37
2	A	3151	3019	3.23
3	A	3138	3007	29.45
4	A	3127	2996	27.98
5	A	3120	2990	27.50
6	A	3080	2951	6.81
7	A	3049	2922	28.95
8	A	3032	2905	21.77
9	A	1725	1652	15.50
10	A	1505	1442	6.59
11	A	1496	1433	6.81
12	A	1480	1418	4.65
13	A	1456	1395	2.30
14	A	1407	1348	2.57
15	A	1347	1290	1.60
16	A	1321	1266	0.88
17	A	1292	1238	0.14
18	A	1204	1154	0.45
19	A	1099	1053	4.31
20	A	1047	1003	5.09
21	A	1034	990	8.03
22	A	988	946	2.50
23	A	953	913	46.83
24	A	869	832	2.51
25	A	795	762	3.50
26	A	658	631	11.07
27	A	432	414	0.85
28	A	313	300	0.56
29	A	229	220	0.03
30	A	108	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.242	-0.291
C2	0.536	0.516	0.306
C3	-0.716	-0.298	0.331
C4	-1.850	0.020	-0.274
H5	-0.663	-1.230	0.888
H6	1.523	-0.511	-1.330
H7	2.625	0.361	-0.262
H8	1.913	-1.163	0.259
H9	0.788	0.812	1.330
H10	0.359	1.438	-0.252
H11	-1.949	0.937	-0.844
H12	-2.721	-0.620	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5259	2.5122	3.5778	2.8350	1.0902	1.0902	1.0911	2.1455	2.1606	3.8910	4.4554
C2	1.5259		1.4931	2.5052	2.1968	2.1694	2.1710	2.1724	1.0947	1.0918	2.7702	3.4891
C3	2.5122	1.4931		1.3249	1.0874	2.7953	3.4567	2.7681	2.1191	2.1233	2.1042	2.1047
C4	3.5778	2.5052	1.3249		2.0798	3.5746	4.4888	3.9809	3.1871	2.6252	1.0839	1.0818
H5	2.8350	2.1968	1.0874	2.0798		3.1962	3.8302	2.6525	2.5440	3.0764	3.0582	2.4165
H6	1.0902	2.1694	2.7953	3.5746	3.1962		1.7654	1.7609	3.0600	2.5131	3.7933	4.3880
H7	1.0902	2.1710	3.4567	4.4888	3.8302	1.7654		1.7618	2.4725	2.5089	4.6471	5.4359
H8	1.0911	2.1724	2.7681	3.9809	2.6525	1.7609	1.7618		2.5131	3.0727	4.5324	4.6904
H9	2.1455	1.0947	2.1191	3.1871	2.5440	3.0600	2.4725	2.5131		1.7535	3.4969	4.0945
H10	2.1606	1.0918	2.1233	2.6252	3.0764	2.5131	2.5089	3.0727	1.7535		2.4350	3.7042
H11	3.8910	2.7702	2.1042	1.0839	3.0582	3.7933	4.6471	4.5324	3.4969	2.4350		1.8457
H12	4.4554	3.4891	2.1047	1.0818	2.4165	4.3880	5.4359	4.6904	4.0945	3.7042	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.628	C1	C2	H9	108.797
C1	C2	H10	110.147	C2	C1	H6	110.946
C2	C1	H7	111.077	C2	C1	H8	111.133
C2	C3	C4	125.388	C2	C3	H5	115.815
C3	C2	H9	108.969	C3	C2	H10	109.475
C3	C4	H11	121.428	C3	C4	H12	121.651
C4	C3	H5	118.793	H6	C1	H7	108.134
H6	C1	H8	107.662	H7	C1	H8	107.740
H9	C2	H10	106.636	H11	C4	H12	116.920

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.685
2	C	-0.066
3	C	-0.201
4	C	-0.841
5	H	0.317
6	H	0.235
7	H	0.170
8	H	0.214
9	H	0.176
10	H	0.150
11	H	0.197
12	H	0.336

	x	y	z	Total
	0.416	0.067	0.103	0.433
CHELPG
AIM
ESP

	x	y	z
x	9.740	-0.170	0.609
y	-0.170	6.936	-0.207
z	0.609	-0.207	6.773

<r²>	102.229
(<r²>)^1/2	10.111

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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