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	hartrees
Energy at 0K	-155.144812
Energy at 298.15K	-155.152585
HF Energy	-155.144812
Nuclear repulsion energy	116.330113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3173	0.01
2	A	3540	3123	1.13
3	A	3537	3120	1.18
4	A	3496	3084	1.23
5	A	3484	3073	1.82
6	A	3441	3035	18.87
7	A	3379	2980	2.07
8	A	3363	2966	1.72
9	A	1899	1675	2.15
10	A	1707	1506	3.39
11	A	1698	1498	3.84
12	A	1671	1474	1.88
13	A	1595	1407	1.09
14	A	1587	1399	0.39
15	A	1488	1313	4.68
16	A	1421	1254	2.81
17	A	1409	1243	0.21
18	A	1301	1148	0.02
19	A	1200	1058	2.56
20	A	1145	1010	1.79
21	A	1126	993	3.83
22	A	1071	945	4.41
23	A	1016	896	21.09
24	A	941	830	1.05
25	A	866	764	5.28
26	A	691	609	4.99
27	A	443	391	0.62
28	A	328	289	0.57
29	A	227	200	0.02
30	A	97	86	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.735	-0.249	-0.299
C2	0.544	0.526	0.315
C3	-0.732	-0.307	0.337
C4	-1.863	0.023	-0.280
H5	-0.674	-1.244	0.907
H6	1.525	-0.522	-1.340
H7	2.643	0.369	-0.279
H8	1.931	-1.169	0.266
H9	0.805	0.817	1.347
H10	0.369	1.451	-0.255
H11	-1.956	0.947	-0.858
H12	-2.752	-0.612	-0.235

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5481	2.5486	3.6086	2.8720	1.0974	1.0977	1.0977	2.1704	2.1812	3.9207	4.5023
C2	1.5481		1.5238	2.5297	2.2282	2.1914	2.1873	2.1909	1.1035	1.1003	2.7939	3.5296
C3	2.5486	1.5238		1.3300	1.0981	2.8203	3.4966	2.7999	2.1550	2.1566	2.1215	2.1213
C4	3.6086	2.5297	1.3300		2.1043	3.5915	4.5191	4.0140	3.2238	2.6492	1.0938	1.0934
H5	2.8720	2.2282	1.0981	2.1043		3.2259	3.8739	2.6834	2.5741	3.1140	3.0920	2.4538
H6	1.0974	2.1914	2.8203	3.5915	3.2259		1.7806	1.7789	3.0879	2.5314	3.8092	4.4181
H7	1.0977	2.1873	3.4966	4.5191	3.8739	1.7806		1.7801	2.4949	2.5188	4.6718	5.4833
H8	1.0977	2.1909	2.7999	4.0140	2.6834	1.7789	1.7801		2.5262	3.0945	4.5665	4.7422
H9	2.1704	1.1035	2.1550	3.2238	2.5741	3.0879	2.4949	2.5262		1.7771	3.5363	4.1464
H10	2.1812	1.1003	2.1566	2.6492	3.1140	2.5314	2.5188	3.0945	1.7771		2.4545	3.7406
H11	3.9207	2.7939	2.1215	1.0938	3.0920	3.8092	4.6718	4.5665	3.5363	2.4545		1.8576
H12	4.5023	3.5296	2.1213	1.0934	2.4538	4.4181	5.4833	4.7422	4.1464	3.7406	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.126	C1	C2	H9	108.716
C1	C2	H10	109.734	C2	C1	H6	110.702
C2	C1	H7	110.359	C2	C1	H8	110.649
C2	C3	C4	124.722	C2	C3	H5	115.437
C3	C2	H9	109.175	C3	C2	H10	109.486
C3	C4	H11	121.851	C3	C4	H12	121.873
C4	C3	H5	119.839	H6	C1	H7	108.421
H6	C1	H8	108.273	H7	C1	H8	108.357
H9	C2	H10	107.488	H11	C4	H12	116.276

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

using model chemistry: PBE1PBE/STO-3G

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	-0.231
2	C	-0.145
3	C	-0.077
4	C	-0.177
5	H	0.076
6	H	0.081
7	H	0.079
8	H	0.078
9	H	0.081
10	H	0.080
11	H	0.077
12	H	0.079

	x	y	z	Total
	0.298	0.025	0.061	0.305
CHELPG
AIM
ESP

	x	y	z
x	4.530	0.005	0.740
y	0.005	2.827	-0.505
z	0.740	-0.505	2.517

<r²>	102.574
(<r²>)^1/2	10.128

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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