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	hartrees
Energy at 0K	-157.236315
Energy at 298.15K	-157.244287
HF Energy	-157.236315
Nuclear repulsion energy	117.589549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3106	15.67
2	A	3152	3024	3.48
3	A	3139	3011	31.46
4	A	3128	3001	29.40
5	A	3122	2994	28.37
6	A	3081	2955	7.12
7	A	3050	2926	29.30
8	A	3034	2910	22.93
9	A	1728	1658	13.31
10	A	1507	1445	6.27
11	A	1497	1436	6.51
12	A	1481	1421	4.58
13	A	1456	1397	2.46
14	A	1409	1352	2.45
15	A	1348	1293	1.44
16	A	1322	1268	1.00
17	A	1293	1240	0.10
18	A	1205	1156	0.41
19	A	1099	1055	3.99
20	A	1048	1005	5.43
21	A	1036	993	6.71
22	A	988	948	2.77
23	A	954	915	45.09
24	A	869	834	2.51
25	A	797	764	3.51
26	A	659	632	10.47
27	A	432	415	0.84
28	A	313	300	0.53
29	A	230	221	0.03
30	A	109	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.242	-0.292
C2	0.536	0.516	0.306
C3	-0.716	-0.298	0.332
C4	-1.849	0.020	-0.275
H5	-0.664	-1.228	0.893
H6	1.521	-0.514	-1.329
H7	2.625	0.361	-0.265
H8	1.913	-1.163	0.260
H9	0.789	0.814	1.329
H10	0.359	1.438	-0.252
H11	-1.947	0.935	-0.847
H12	-2.721	-0.619	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5259	2.5124	3.5762	2.8361	1.0902	1.0902	1.0911	2.1457	2.1605	3.8882	4.4545
C2	1.5259		1.4934	2.5048	2.1968	2.1693	2.1715	2.1726	1.0948	1.0919	2.7694	3.4891
C3	2.5124	1.4934		1.3244	1.0874	2.7944	3.4572	2.7692	2.1197	2.1235	2.1037	2.1046
C4	3.5762	2.5048	1.3244		2.0798	3.5711	4.4874	3.9805	3.1880	2.6249	1.0839	1.0819
H5	2.8361	2.1968	1.0874	2.0798		3.1965	3.8316	2.6547	2.5435	3.0764	3.0581	2.4172
H6	1.0902	2.1693	2.7944	3.5711	3.1965		1.7654	1.7608	3.0601	2.5136	3.7886	4.3849
H7	1.0902	2.1715	3.4572	4.4874	3.8316	1.7654		1.7618	2.4736	2.5086	4.6442	5.4351
H8	1.0911	2.1726	2.7692	3.9805	2.6547	1.7608	1.7618		2.5131	3.0728	4.5309	4.6909
H9	2.1457	1.0948	2.1197	3.1880	2.5435	3.0601	2.4736	2.5131		1.7534	3.4979	4.0957
H10	2.1605	1.0919	2.1235	2.6249	3.0764	2.5136	2.5086	3.0728	1.7534		2.4342	3.7040
H11	3.8882	2.7694	2.1037	1.0839	3.0581	3.7886	4.6442	4.5309	3.4979	2.4342		1.8456
H12	4.4545	3.4891	2.1046	1.0819	2.4172	4.3849	5.4351	4.6909	4.0957	3.7040	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.624	C1	C2	H9	108.806
C1	C2	H10	110.138	C2	C1	H6	110.935
C2	C1	H7	111.105	C2	C1	H8	111.143
C2	C3	C4	125.368	C2	C3	H5	115.795
C3	C2	H9	108.997	C3	C2	H10	109.469
C3	C4	H11	121.420	C3	C4	H12	121.680
C4	C3	H5	118.833	H6	C1	H7	108.127
H6	C1	H8	107.649	H7	C1	H8	107.731
H9	C2	H10	106.618	H11	C4	H12	116.900

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

using model chemistry: mPW1PW91/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	-0.257
2	C	-0.114
3	C	-0.092
4	C	-0.260
5	H	0.101
6	H	0.090
7	H	0.086
8	H	0.083
9	H	0.084
10	H	0.076
11	H	0.099
12	H	0.105

	x	y	z	Total
	0.389	0.052	0.103	0.406
CHELPG
AIM
ESP

	x	y	z
x	9.280	-0.114	0.773
y	-0.114	6.414	-0.419
z	0.773	-0.419	6.100

<r²>	102.115
(<r²>)^1/2	10.105

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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