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	hartrees
Energy at 0K	-157.015623
Energy at 298.15K	-157.023592
HF Energy	-157.015623
Nuclear repulsion energy	117.164883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3111	18.17
2	A	3180	3031	4.33
3	A	3162	3014	36.84
4	A	3157	3009	28.11
5	A	3148	3001	26.30
6	A	3104	2959	9.26
7	A	3071	2927	28.94
8	A	3052	2909	26.87
9	A	1755	1672	8.95
10	A	1534	1462	5.62
11	A	1525	1453	6.75
12	A	1507	1436	3.79
13	A	1474	1404	1.69
14	A	1433	1366	2.37
15	A	1363	1299	2.14
16	A	1329	1267	1.53
17	A	1305	1244	0.05
18	A	1215	1158	0.29
19	A	1108	1056	3.40
20	A	1057	1007	2.96
21	A	1039	990	9.85
22	A	994	947	3.80
23	A	943	899	44.25
24	A	877	836	2.07
25	A	801	764	3.57
26	A	658	627	9.36
27	A	434	414	0.79
28	A	315	300	0.50
29	A	237	226	0.03
30	A	109	104	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.246	-0.295
C2	0.539	0.520	0.308
C3	-0.717	-0.296	0.339
C4	-1.854	0.019	-0.277
H5	-0.663	-1.226	0.909
H6	1.512	-0.525	-1.333
H7	2.632	0.360	-0.279
H8	1.919	-1.167	0.265
H9	0.799	0.824	1.332
H10	0.363	1.443	-0.258
H11	-1.952	0.933	-0.859
H12	-2.732	-0.620	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.5170	3.5825	2.8433	1.0951	1.0954	1.0963	2.1533	2.1661	3.8961	4.4665
C2	1.5296		1.4985	2.5142	2.2039	2.1751	2.1790	2.1798	1.0998	1.0971	2.7816	3.5045
C3	2.5170	1.4985		1.3311	1.0921	2.7953	3.4676	2.7771	2.1305	2.1326	2.1147	2.1167
C4	3.5825	2.5142	1.3311		2.0914	3.5693	4.4985	3.9920	3.2056	2.6352	1.0885	1.0868
H5	2.8433	2.2039	1.0921	2.0914		3.2013	3.8450	2.6624	2.5533	3.0889	3.0740	2.4346
H6	1.0951	2.1751	2.7953	3.5693	3.2013		1.7742	1.7691	3.0714	2.5205	3.7879	4.3870
H7	1.0954	2.1790	3.4676	4.4985	3.8450	1.7742		1.7701	2.4844	2.5144	4.6552	5.4522
H8	1.0963	2.1798	2.7771	3.9920	2.6624	1.7691	1.7701		2.5215	3.0836	4.5450	4.7082
H9	2.1533	1.0998	2.1305	3.2056	2.5533	3.0714	2.4844	2.5215		1.7615	3.5185	4.1194
H10	2.1661	1.0971	2.1326	2.6352	3.0889	2.5205	2.5144	3.0836	1.7615		2.4450	3.7195
H11	3.8961	2.7816	2.1147	1.0885	3.0740	3.7879	4.6552	4.5450	3.5185	2.4450		1.8509
H12	4.4665	3.5045	2.1167	1.0868	2.4346	4.3870	5.4522	4.7082	4.1194	3.7195	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.444	C1	C2	H9	108.859
C1	C2	H10	110.016	C2	C1	H6	110.838
C2	C1	H7	111.132	C2	C1	H8	111.146
C2	C3	C4	125.284	C2	C3	H5	115.702
C3	C2	H9	109.204	C3	C2	H10	109.532
C3	C4	H11	121.529	C3	C4	H12	121.867
C4	C3	H5	119.009	H6	C1	H7	108.178
H6	C1	H8	107.662	H7	C1	H8	107.737
H9	C2	H10	106.609	H11	C4	H12	116.604

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

using model chemistry: PBE1PBE/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	-0.521
2	C	-0.368
3	C	-0.074
4	C	-0.395
5	H	0.157
6	H	0.180
7	H	0.173
8	H	0.171
9	H	0.176
10	H	0.172
11	H	0.162
12	H	0.166

	x	y	z	Total
	0.329	0.016	0.091	0.342
CHELPG
AIM
ESP

	x	y	z
x	8.213	0.017	0.974
y	0.017	5.527	-0.664
z	0.974	-0.664	5.058

<r²>	102.345
(<r²>)^1/2	10.117

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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