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	hartrees
Energy at 0K	-156.368447
Energy at 298.15K	-156.376455
HF Energy	-156.368447
Nuclear repulsion energy	116.747221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3114	20.34
2	A	3150	3039	3.73
3	A	3137	3027	30.81
4	A	3124	3014	27.29
5	A	3113	3004	30.07
6	A	3079	2971	4.71
7	A	3050	2943	25.13
8	A	3035	2929	22.89
9	A	1719	1658	7.72
10	A	1572	1516	5.92
11	A	1565	1510	7.34
12	A	1544	1490	4.96
13	A	1509	1456	1.77
14	A	1457	1406	3.42
15	A	1374	1326	1.08
16	A	1364	1316	0.74
17	A	1331	1284	0.07
18	A	1226	1183	0.09
19	A	1122	1083	3.82
20	A	1050	1013	11.32
21	A	1035	999	4.70
22	A	998	963	0.82
23	A	968	934	53.77
24	A	860	830	1.73
25	A	821	792	4.88
26	A	662	639	11.42
27	A	442	426	0.72
28	A	329	317	0.77
29	A	233	225	0.02
30	A	103	100	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.279	-0.291
C2	0.543	0.555	0.286
C3	-0.725	-0.263	0.377
C4	-1.847	-0.007	-0.292
H5	-0.673	-1.132	1.034
H6	1.477	-0.618	-1.304
H7	2.635	0.316	-0.328
H8	1.903	-1.162	0.332
H9	0.821	0.915	1.286
H10	0.369	1.435	-0.345
H11	-1.930	0.849	-0.956
H12	-2.727	-0.636	-0.202

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5512	2.5314	3.5743	2.8624	1.0947	1.0955	1.0961	2.1715	2.1812	3.8747	4.4588
C2	1.5512		1.5119	2.5224	2.2103	2.1852	2.1935	2.1911	1.0991	1.0964	2.7827	3.5142
C3	2.5314	1.5119		1.3316	1.0899	2.7927	3.4820	2.7778	2.1458	2.1454	2.1138	2.1173
C4	3.5743	2.5224	1.3316		2.0977	3.5281	4.4945	3.9734	3.2342	2.6445	1.0868	1.0853
H5	2.8624	2.2103	1.0899	2.0977		3.2171	3.8598	2.6706	2.5469	3.0946	3.0762	2.4475
H6	1.0947	2.1852	2.7927	3.5281	3.2171		1.7800	1.7752	3.0803	2.5222	3.7256	4.3456
H7	1.0955	2.1935	3.4820	4.4945	3.8598	1.7800		1.7765	2.5010	2.5276	4.6391	5.4477
H8	1.0961	2.1911	2.7778	3.9734	2.6706	1.7752	1.7765		2.5290	3.0912	4.5161	4.6902
H9	2.1715	1.0991	2.1458	3.2342	2.5469	3.0803	2.5010	2.5290		1.7711	3.5498	4.1485
H10	2.1812	1.0964	2.1454	2.6445	3.0946	2.5222	2.5276	3.0912	1.7711		2.4497	3.7275
H11	3.8747	2.7827	2.1138	1.0868	3.0762	3.7256	4.6391	4.5161	3.5498	2.4497		1.8467
H12	4.4588	3.5142	2.1173	1.0853	2.4475	4.3456	5.4477	4.6902	4.1485	3.7275	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.457	C1	C2	H9	108.839
C1	C2	H10	109.744	C2	C1	H6	110.161
C2	C1	H7	110.770	C2	C1	H8	110.544
C2	C3	C4	124.896	C2	C3	H5	115.364
C3	C2	H9	109.521	C3	C2	H10	109.645
C3	C4	H11	121.531	C3	C4	H12	122.008
C4	C3	H5	119.727	H6	C1	H7	108.730
H6	C1	H8	108.254	H7	C1	H8	108.311
H9	C2	H10	107.548	H11	C4	H12	116.461

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

using model chemistry: B3LYPultrafine/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
	0.311	0.002	0.063	0.317
CHELPG
AIM
ESP

	x	y	z
x	7.770	0.140	1.031
y	0.140	5.028	-0.746
z	1.031	-0.746	4.839

<r²>	102.734
(<r²>)^1/2	10.136

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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