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	hartrees
Energy at 0K	-27.361883
Energy at 298.15K	-27.369823
HF Energy	-27.361883
Nuclear repulsion energy	65.771447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3114	40.79
2	A	3099	3020	7.92
3	A	3084	3006	68.12
4	A	3076	2997	50.54
5	A	3066	2988	52.95
6	A	3027	2949	9.67
7	A	2982	2906	41.34
8	A	2971	2895	51.90
9	A	1673	1630	13.33
10	A	1529	1490	8.34
11	A	1518	1480	7.53
12	A	1509	1471	4.43
13	A	1463	1425	2.24
14	A	1426	1390	3.76
15	A	1349	1314	2.86
16	A	1319	1285	0.47
17	A	1290	1257	0.03
18	A	1205	1174	0.09
19	A	1098	1070	4.70
20	A	1031	1005	8.18
21	A	1022	996	7.83
22	A	993	968	4.27
23	A	956	932	63.00
24	A	852	831	1.54
25	A	803	782	3.72
26	A	649	632	12.43
27	A	428	417	0.76
28	A	313	305	0.64
29	A	223	217	0.03
30	A	98	96	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.752	-0.248	-0.297
C2	0.546	0.527	0.310
C3	-0.729	-0.304	0.342
C4	-1.887	0.020	-0.281
H5	-0.676	-1.237	0.913
H6	1.551	-0.528	-1.339
H7	2.663	0.366	-0.275
H8	1.953	-1.170	0.267
H9	0.805	0.835	1.337
H10	0.370	1.450	-0.261
H11	-1.985	0.937	-0.863
H12	-2.766	-0.620	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5566	2.5625	3.6484	2.8870	1.0979	1.0986	1.0994	2.1768	2.1894	3.9603	4.5336
C2	1.5566		1.5230	2.5548	2.2293	2.2010	2.2020	2.2053	1.1028	1.0996	2.8192	3.5462
C3	2.5625	1.5230		1.3541	1.0948	2.8418	3.5122	2.8195	2.1544	2.1567	2.1376	2.1381
C4	3.6484	2.5548	1.3541		2.1147	3.6383	4.5628	4.0571	3.2449	2.6722	1.0908	1.0889
H5	2.8870	2.2293	1.0948	2.1147		3.2453	3.8892	2.7079	2.5816	3.1136	3.0974	2.4591
H6	1.0979	2.2010	2.8418	3.6383	3.2453		1.7800	1.7754	3.0947	2.5437	3.8566	4.4589
H7	1.0986	2.2020	3.5122	4.5628	3.8892	1.7800		1.7765	2.5041	2.5362	4.7191	5.5178
H8	1.0994	2.2053	2.8195	4.0571	2.7079	1.7754	1.7765		2.5464	3.1066	4.6066	4.7764
H9	2.1768	1.1028	2.1544	3.2449	2.5816	3.0947	2.5041	2.5464		1.7673	3.5541	4.1610
H10	2.1894	1.0996	2.1567	2.6722	3.1136	2.5437	2.5362	3.1066	1.7673		2.4838	3.7582
H11	3.9603	2.8192	2.1376	1.0908	3.0974	3.8566	4.7191	4.6066	3.5541	2.4838		1.8554
H12	4.5336	3.5462	2.1381	1.0889	2.4591	4.4589	5.5178	4.7764	4.1610	3.7582	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.624	C1	C2	H9	108.676
C1	C2	H10	109.828	C2	C1	H6	110.842
C2	C1	H7	110.871	C2	C1	H8	111.089
C2	C3	C4	125.140	C2	C3	H5	115.809
C3	C2	H9	109.218	C3	C2	H10	109.584
C3	C4	H11	121.550	C3	C4	H12	121.761
C4	C3	H5	119.048	H6	C1	H7	108.263
H6	C1	H8	107.802	H7	C1	H8	107.845
H9	C2	H10	106.731	H11	C4	H12	116.689

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

using model chemistry: B3LYP/CEP-121G

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	-0.470
2	C	-0.325
3	C	0.124
4	C	-0.410
5	H	0.119
6	H	0.149
7	H	0.146
8	H	0.142
9	H	0.137
10	H	0.139
11	H	0.129
12	H	0.117

	x	y	z	Total
	0.407	0.028	0.119	0.425
CHELPG
AIM
ESP

	x	y	z
x	9.174	-0.120	1.019
y	-0.120	6.204	-0.588
z	1.019	-0.588	5.892

<r²>	88.910
(<r²>)^1/2	9.429

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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