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	hartrees
Energy at 0K	-207.750680
Energy at 298.15K	-207.757696
HF Energy	-207.416690
Nuclear repulsion energy	149.971452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3163	1.79
2	A'	3414	3035	2.78
3	A'	3400	3022	0.13
4	A'	3377	3002	2.44
5	A'	2121	1886	37.97
6	A'	1740	1547	0.66
7	A'	1714	1524	0.21
8	A'	1686	1499	1.06
9	A'	1623	1443	0.32
10	A'	1566	1392	1.87
11	A'	1446	1285	11.30
12	A'	1240	1102	0.87
13	A'	1170	1040	0.05
14	A'	1024	910	1.08
15	A'	945	840	0.92
16	A'	522	464	0.61
17	A'	357	317	0.09
18	A'	166	147	3.11
19	A"	3557	3162	3.36
20	A"	3528	3136	1.25
21	A"	3508	3118	0.02
22	A"	1732	1540	2.13
23	A"	1462	1300	0.07
24	A"	1401	1246	0.11
25	A"	1254	1115	0.06
26	A"	975	867	0.15
27	A"	812	722	3.34
28	A"	356	317	0.41
29	A"	239	213	0.02
30	A"	96	86	2.06

Atom	x (Å)	y (Å)	z (Å)
N1	-2.715	0.293	0.000
C2	-1.502	0.463	0.000
C3	0.000	0.655	0.000
C4	0.765	-0.715	0.000
C5	2.309	-0.503	0.000
H6	0.281	1.246	0.895
H7	0.281	1.246	-0.895
H8	0.466	-1.297	0.892
H9	0.466	-1.297	-0.892
H10	2.829	-1.476	0.000
H11	2.626	0.060	0.894
H12	2.626	0.060	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2256	2.7393	3.6229	5.0866	3.2693	3.2693	3.6669	3.6669	5.8191	5.4204	5.4204
C2	1.2256		1.5138	2.5538	3.9306	2.1431	2.1431	2.7865	2.7865	4.7441	4.2423	4.2423
C3	2.7393	1.5138		1.5687	2.5828	1.1086	1.1086	2.1961	2.1961	3.5413	2.8370	2.8370
C4	3.6229	2.5538	1.5687		1.5585	2.2088	2.2088	1.1064	1.1064	2.1997	2.2054	2.2054
C5	5.0866	3.9306	2.5828	1.5585		2.8231	2.8231	2.1956	2.1956	1.1032	1.1033	1.1033
H6	3.2693	2.1431	1.1086	2.2088	2.8231		1.7893	2.5496	3.1135	3.8338	2.6275	3.1788
H7	3.2693	2.1431	1.1086	2.2088	2.8231	1.7893		3.1135	2.5496	3.8338	3.1788	2.6275
H8	3.6669	2.7865	2.1961	1.1064	2.1956	2.5496	3.1135		1.7847	2.5314	2.5502	3.1139
H9	3.6669	2.7865	2.1961	1.1064	2.1956	3.1135	2.5496	1.7847		2.5314	3.1139	2.5502
H10	5.8191	4.7441	3.5413	2.1997	1.1032	3.8338	3.8338	2.5314	2.5314		1.7888	1.7888
H11	5.4204	4.2423	2.8370	2.2054	1.1033	2.6275	3.1788	2.5502	3.1139	1.7888		1.7890
H12	5.4204	4.2423	2.8370	2.2054	1.1033	3.1788	2.6275	3.1139	2.5502	1.7888	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.343	C2	C3	C4	111.874
C2	C3	H6	108.630	C2	C3	H7	108.630
C3	C4	C5	111.361	C3	C4	H8	109.142
C3	C4	H9	109.142	C4	C3	H6	109.994
C4	C3	H7	109.994	C4	C5	H10	110.298
C4	C5	H11	110.735	C4	C5	H12	110.735
C5	C4	H8	109.793	C5	C4	H9	109.793
H6	C3	H7	107.606	H8	C4	H9	107.525
H10	C5	H11	108.331	H10	C5	H12	108.331
H11	C5	H12	108.328

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/STO-3G

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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)