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	hartrees
Energy at 0K	-156.368441
Energy at 298.15K	-156.376445
HF Energy	-156.368441
Nuclear repulsion energy	116.752167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3115	20.30
2	A	3151	3040	3.77
3	A	3138	3028	30.79
4	A	3124	3015	27.44
5	A	3113	3004	30.10
6	A	3080	2972	4.63
7	A	3050	2943	25.09
8	A	3036	2929	22.91
9	A	1718	1658	7.71
10	A	1571	1516	6.09
11	A	1565	1510	7.29
12	A	1545	1490	4.90
13	A	1509	1456	1.73
14	A	1455	1404	3.41
15	A	1373	1325	1.07
16	A	1362	1314	0.74
17	A	1330	1284	0.07
18	A	1226	1183	0.08
19	A	1122	1083	3.82
20	A	1050	1013	11.64
21	A	1034	998	4.75
22	A	998	963	0.82
23	A	968	934	53.28
24	A	859	829	1.84
25	A	820	791	4.78
26	A	663	639	11.54
27	A	443	428	0.72
28	A	329	317	0.79
29	A	229	221	0.02
30	A	104	100	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.280	-0.291
C2	0.543	0.556	0.285
C3	-0.725	-0.262	0.379
C4	-1.846	-0.008	-0.293
H5	-0.675	-1.128	1.039
H6	1.476	-0.619	-1.304
H7	2.635	0.314	-0.328
H8	1.901	-1.163	0.332
H9	0.822	0.917	1.285
H10	0.369	1.434	-0.348
H11	-1.927	0.846	-0.960
H12	-2.727	-0.636	-0.202

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5513	2.5314	3.5728	2.8637	1.0947	1.0955	1.0960	2.1716	2.1811	3.8716	4.4576
C2	1.5513		1.5120	2.5220	2.2106	2.1852	2.1935	2.1911	1.0991	1.0964	2.7816	3.5141
C3	2.5314	1.5120		1.3316	1.0899	2.7934	3.4820	2.7768	2.1460	2.1452	2.1135	2.1175
C4	3.5728	2.5220	1.3316		2.0979	3.5261	4.4935	3.9709	3.2349	2.6436	1.0869	1.0853
H5	2.8637	2.2106	1.0899	2.0979		3.2200	3.8604	2.6710	2.5466	3.0945	3.0762	2.4480
H6	1.0947	2.1852	2.7934	3.5261	3.2200		1.7801	1.7752	3.0803	2.5212	3.7210	4.3443
H7	1.0955	2.1935	3.4820	4.4935	3.8604	1.7801		1.7765	2.5003	2.5283	4.6369	5.4469
H8	1.0960	2.1911	2.7768	3.9709	2.6710	1.7752	1.7765		2.5298	3.0911	4.5124	4.6881
H9	2.1716	1.0991	2.1460	3.2349	2.5466	3.0803	2.5003	2.5298		1.7712	3.5502	4.1495
H10	2.1811	1.0964	2.1452	2.6436	3.0945	2.5212	2.5283	3.0911	1.7712		2.4480	3.7267
H11	3.8716	2.7816	2.1135	1.0869	3.0762	3.7210	4.6369	4.5124	3.5502	2.4480		1.8468
H12	4.4576	3.5141	2.1175	1.0853	2.4480	4.3443	5.4469	4.6881	4.1495	3.7267	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.449	C1	C2	H9	108.844
C1	C2	H10	109.738	C2	C1	H6	110.155
C2	C1	H7	110.767	C2	C1	H8	110.539
C2	C3	C4	124.859	C2	C3	H5	115.381
C3	C2	H9	109.534	C3	C2	H10	109.628
C3	C4	H11	121.504	C3	C4	H12	122.024
C4	C3	H5	119.747	H6	C1	H7	108.737
H6	C1	H8	108.256	H7	C1	H8	108.316
H9	C2	H10	107.563	H11	C4	H12	116.472

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

using model chemistry: B3LYP/3-21G

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	-0.545
2	C	-0.437
3	C	-0.142
4	C	-0.377
5	H	0.179
6	H	0.196
7	H	0.188
8	H	0.187
9	H	0.200
10	H	0.194
11	H	0.177
12	H	0.181

	x	y	z	Total
	0.310	0.001	0.062	0.316
CHELPG
AIM
ESP

	x	y	z
x	7.767	0.145	1.033
y	0.145	5.022	-0.746
z	1.033	-0.746	4.848

<r²>	102.702
(<r²>)^1/2	10.134

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

using model chemistry: B3LYP/3-21G

States and conformations

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