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	hartrees
Energy at 0K	-157.118147
Energy at 298.15K	-157.125988
HF Energy	-157.118147
Nuclear repulsion energy	115.731217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3142	22.58
2	A	3049	3054	5.44
3	A	3032	3037	40.97
4	A	3022	3027	34.27
5	A	3015	3019	32.90
6	A	2970	2974	11.63
7	A	2949	2954	33.95
8	A	2920	2925	31.80
9	A	1655	1658	9.41
10	A	1440	1443	3.05
11	A	1428	1430	4.35
12	A	1413	1415	2.46
13	A	1395	1397	0.78
14	A	1353	1356	0.28
15	A	1296	1298	4.08
16	A	1272	1274	3.58
17	A	1244	1246	0.08
18	A	1157	1159	0.44
19	A	1053	1055	2.81
20	A	999	1000	5.51
21	A	990	991	4.53
22	A	956	957	2.12
23	A	897	898	27.32
24	A	834	835	2.04
25	A	776	778	2.77
26	A	633	634	6.75
27	A	422	423	0.75
28	A	306	307	0.33
29	A	231	232	0.02
30	A	105	105	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.744	-0.244	-0.299
C2	0.544	0.520	0.314
C3	-0.728	-0.300	0.338
C4	-1.879	0.020	-0.281
H5	-0.676	-1.244	0.911
H6	1.547	-0.514	-1.357
H7	2.667	0.370	-0.265
H8	1.947	-1.186	0.254
H9	0.807	0.813	1.357
H10	0.369	1.464	-0.245
H11	-1.979	0.949	-0.866
H12	-2.766	-0.629	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5489	2.5531	3.6329	2.8842	1.1094	1.1093	1.1105	2.1763	2.1933	3.9504	4.5263
C2	1.5489		1.5135	2.5449	2.2267	2.2061	2.2058	2.2093	1.1144	1.1110	2.8183	3.5444
C3	2.5531	1.5135		1.3460	1.1061	2.8453	3.5127	2.8188	2.1518	2.1575	2.1391	2.1392
C4	3.6329	2.5449	1.3460		2.1143	3.6312	4.5599	4.0472	3.2440	2.6721	1.1021	1.1001
H5	2.8842	2.2267	1.1061	2.1143		3.2591	3.8942	2.7042	2.5747	3.1248	3.1096	2.4566
H6	1.1094	2.2061	2.8453	3.6312	3.2591		1.7959	1.7908	3.1099	2.5562	3.8491	4.4607
H7	1.1093	2.2058	3.5127	4.5599	3.8942	1.7959		1.7914	2.5078	2.5452	4.7204	5.5238
H8	1.1105	2.2093	2.8188	4.0472	2.7042	1.7908	1.7914		2.5516	3.1240	4.6070	4.7690
H9	2.1763	1.1144	2.1518	3.2440	2.5747	3.1099	2.5078	2.5516		1.7835	3.5663	4.1638
H10	2.1933	1.1110	2.1575	2.6721	3.1248	2.5562	2.5452	3.1240	1.7835		2.4828	3.7691
H11	3.9504	2.8183	2.1391	1.1021	3.1096	3.8491	4.7204	4.6070	3.5663	2.4828		1.8764
H12	4.5263	3.5444	2.1392	1.1001	2.4566	4.4607	5.5238	4.7690	4.1638	3.7691	1.8764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.954	C1	C2	H9	108.505
C1	C2	H10	110.007	C2	C1	H6	111.094
C2	C1	H7	111.078	C2	C1	H8	111.282
C2	C3	C4	125.631	C2	C3	H5	115.551
C3	C2	H9	108.991	C3	C2	H10	109.633
C3	C4	H11	121.477	C3	C4	H12	121.652
C4	C3	H5	118.814	H6	C1	H7	108.080
H6	C1	H8	107.541	H7	C1	H8	107.599
H9	C2	H10	106.537	H11	C4	H12	116.871

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

using model chemistry: BLYP/cc-pVDZ

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	0.007
2	C	0.047
3	C	-0.056
4	C	0.043
5	H	-0.039
6	H	0.013
7	H	0.001
8	H	0.007
9	H	0.006
10	H	-0.014
11	H	-0.011
12	H	-0.004

	x	y	z	Total
	0.369	0.036	0.114	0.388
CHELPG
AIM
ESP

	x	y	z
x	9.166	0.011	0.923
y	0.011	6.184	-0.662
z	0.923	-0.662	5.633

<r²>	105.103
(<r²>)^1/2	10.252

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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