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	hartrees
Energy at 0K	-156.275292
Energy at 298.15K	-156.283326
HF Energy	-156.275292
Nuclear repulsion energy	117.062724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3135	12.46
2	A	3189	3057	1.85
3	A	3177	3045	16.37
4	A	3161	3030	19.46
5	A	3143	3013	21.56
6	A	3113	2984	4.15
7	A	3077	2950	22.28
8	A	3074	2947	11.46
9	A	1747	1675	6.90
10	A	1571	1506	7.29
11	A	1565	1500	9.12
12	A	1544	1481	6.55
13	A	1511	1448	2.36
14	A	1461	1401	6.03
15	A	1377	1321	0.34
16	A	1367	1310	0.55
17	A	1330	1275	0.05
18	A	1232	1181	0.09
19	A	1130	1083	4.72
20	A	1065	1021	7.63
21	A	1040	997	4.54
22	A	1020	978	1.71
23	A	1005	964	63.14
24	A	873	837	1.77
25	A	823	789	4.96
26	A	676	648	13.09
27	A	446	428	0.61
28	A	335	321	0.88
29	A	229	220	0.02
30	A	100	96	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.698	-0.301	-0.283
C2	0.546	0.576	0.263
C3	-0.721	-0.237	0.401
C4	-1.832	-0.024	-0.297
H5	-0.673	-1.063	1.110
H6	1.435	-0.688	-1.271
H7	2.624	0.277	-0.365
H8	1.878	-1.151	0.383
H9	0.833	0.982	1.241
H10	0.368	1.421	-0.411
H11	-1.902	0.790	-1.012
H12	-2.711	-0.648	-0.182

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5477	2.5149	3.5408	2.8536	1.0936	1.0939	1.0949	2.1715	2.1793	3.8317	4.4241
C2	1.5477		1.5112	2.5150	2.2106	2.1780	2.1916	2.1848	1.0971	1.0954	2.7682	3.5075
C3	2.5149	1.5112		1.3293	1.0891	2.7658	3.4696	2.7554	2.1462	2.1436	2.1091	2.1144
C4	3.5408	2.5150	1.3293		2.0978	3.4730	4.4662	3.9366	3.2374	2.6347	1.0862	1.0844
H5	2.8536	2.2106	1.0891	2.0978		3.2021	3.8519	2.6544	2.5431	3.0929	3.0737	2.4486
H6	1.0936	2.1780	2.7658	3.4730	3.2021		1.7792	1.7736	3.0761	2.5155	3.6589	4.2870
H7	1.0939	2.1916	3.4696	4.4662	3.8519	1.7792		1.7755	2.5062	2.5297	4.6005	5.4175
H8	1.0949	2.1848	2.7554	3.9366	2.6544	1.7736	1.7755		2.5255	3.0864	4.4726	4.6514
H9	2.1715	1.0971	2.1462	3.2374	2.5431	3.0761	2.5062	2.5255		1.7712	3.5490	4.1529
H10	2.1793	1.0954	2.1436	2.6347	3.0929	2.5155	2.5297	3.0864	1.7712		2.4317	3.7171
H11	3.8317	2.7682	2.1091	1.0862	3.0737	3.6589	4.6005	4.4726	3.5490	2.4317		1.8474
H12	4.4241	3.5075	2.1144	1.0844	2.4486	4.2870	5.4175	4.6514	4.1529	3.7171	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.599	C1	C2	H9	109.191
C1	C2	H10	109.897	C2	C1	H6	109.906
C2	C1	H7	110.958	C2	C1	H8	110.356
C2	C3	C4	124.485	C2	C3	H5	115.494
C3	C2	H9	109.722	C3	C2	H10	109.612
C3	C4	H11	121.329	C3	C4	H12	122.006
C4	C3	H5	119.995	H6	C1	H7	108.853
H6	C1	H8	108.279	H7	C1	H8	108.424
H9	C2	H10	107.769	H11	C4	H12	116.665

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

using model chemistry: M06-2X/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	-0.562
2	C	-0.459
3	C	-0.179
4	C	-0.392
5	H	0.197
6	H	0.204
7	H	0.197
8	H	0.194
9	H	0.212
10	H	0.204
11	H	0.189
12	H	0.196

	x	y	z	Total
	0.289	-0.007	0.039	0.292
CHELPG
AIM
ESP

	x	y	z
x	7.509	0.199	1.022
y	0.199	4.859	-0.735
z	1.022	-0.735	4.885

<r²>	101.837
(<r²>)^1/2	10.091

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

using model chemistry: M06-2X/3-21G

States and conformations

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