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	hartrees
Energy at 0K	-157.133472
Energy at 298.15K	-157.141285
HF Energy	-157.133472
Nuclear repulsion energy	115.815884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3137	20.37
2	A	3056	3050	5.93
3	A	3043	3037	35.16
4	A	3027	3021	35.07
5	A	3020	3014	36.25
6	A	2980	2974	10.20
7	A	2955	2949	34.68
8	A	2932	2926	28.49
9	A	1642	1639	14.85
10	A	1441	1438	4.97
11	A	1432	1429	5.25
12	A	1419	1416	3.55
13	A	1405	1402	0.88
14	A	1346	1344	1.32
15	A	1290	1287	1.32
16	A	1275	1272	2.93
17	A	1239	1237	0.21
18	A	1156	1154	0.36
19	A	1049	1047	3.83
20	A	991	989	3.70
21	A	977	976	11.76
22	A	955	953	1.60
23	A	912	910	40.86
24	A	830	828	2.27
25	A	768	767	2.61
26	A	628	626	10.12
27	A	420	420	0.82
28	A	306	305	0.58
29	A	218	218	0.04
30	A	100	100	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.744	-0.247	-0.298
C2	0.545	0.523	0.312
C3	-0.726	-0.298	0.340
C4	-1.880	0.019	-0.280
H5	-0.676	-1.238	0.914
H6	1.542	-0.522	-1.350
H7	2.662	0.369	-0.272
H8	1.946	-1.180	0.263
H9	0.807	0.820	1.349
H10	0.370	1.458	-0.255
H11	-1.983	0.942	-0.868
H12	-2.762	-0.630	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5503	2.5519	3.6336	2.8825	1.1057	1.1058	1.1066	2.1749	2.1899	3.9539	4.5234
C2	1.5503		1.5132	2.5462	2.2258	2.2016	2.2013	2.2055	1.1102	1.1073	2.8215	3.5428
C3	2.5519	1.5132		1.3473	1.1032	2.8371	3.5069	2.8152	2.1495	2.1536	2.1393	2.1381
C4	3.6336	2.5462	1.3473		2.1111	3.6254	4.5549	4.0458	3.2429	2.6707	1.0993	1.0972
H5	2.8825	2.2258	1.1032	2.1111		3.2493	3.8900	2.7025	2.5740	3.1193	3.1049	2.4523
H6	1.1057	2.2016	2.8371	3.6254	3.2493		1.7916	1.7877	3.1024	2.5474	3.8475	4.4510
H7	1.1058	2.2013	3.5069	4.5549	3.8900	1.7916		1.7882	2.5041	2.5368	4.7181	5.5157
H8	1.1066	2.2055	2.8152	4.0458	2.7025	1.7877	1.7882		2.5450	3.1156	4.6067	4.7651
H9	2.1749	1.1102	2.1495	3.2429	2.5740	3.1024	2.5041	2.5450		1.7807	3.5663	4.1609
H10	2.1899	1.1073	2.1536	2.6707	3.1193	2.5474	2.5368	3.1156	1.7807		2.4862	3.7647
H11	3.9539	2.8215	2.1393	1.0993	3.1049	3.8475	4.7181	4.6067	3.5663	2.4862		1.8700
H12	4.5234	3.5428	2.1381	1.0972	2.4523	4.4510	5.5157	4.7651	4.1609	3.7647	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.810	C1	C2	H9	108.531
C1	C2	H10	109.855	C2	C1	H6	110.871
C2	C1	H7	110.837	C2	C1	H8	111.121
C2	C3	C4	125.676	C2	C3	H5	115.685
C3	C2	H9	109.070	C3	C2	H10	109.556
C3	C4	H11	121.620	C3	C4	H12	121.666
C4	C3	H5	118.636	H6	C1	H7	108.217
H6	C1	H8	107.816	H7	C1	H8	107.847
H9	C2	H10	106.832	H11	C4	H12	116.714

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

using model chemistry: BLYP/aug-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	0.862
2	C	1.023
3	C	1.468
4	C	0.686
5	H	-0.827
6	H	-0.326
7	H	-0.364
8	H	-0.320
9	H	-0.409
10	H	-0.497
11	H	-0.677
12	H	-0.618

	x	y	z	Total
	0.416	0.073	0.108	0.436
CHELPG
AIM
ESP

	x	y	z
x	10.554	-0.153	0.643
y	-0.153	7.446	-0.227
z	0.643	-0.227	7.261

<r²>	105.455
(<r²>)^1/2	10.269

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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