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	hartrees
Energy at 0K	-210.391378
Energy at 298.15K	-210.398550
HF Energy	-209.894351
Nuclear repulsion energy	151.804351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2993	29.31
2	A'	3073	2919	27.07
3	A'	3059	2906	7.92
4	A'	3058	2906	15.78
5	A'	2103	1998	1.37
6	A'	1580	1501	7.22
7	A'	1569	1490	1.98
8	A'	1553	1475	2.70
9	A'	1489	1414	3.27
10	A'	1436	1364	2.18
11	A'	1368	1300	0.38
12	A'	1151	1094	3.55
13	A'	1075	1021	0.07
14	A'	959	911	2.07
15	A'	886	842	2.31
16	A'	496	471	1.51
17	A'	342	325	0.04
18	A'	151	144	4.75
19	A"	3145	2988	55.78
20	A"	3121	2965	4.60
21	A"	3099	2945	0.54
22	A"	1573	1495	8.37
23	A"	1370	1301	0.05
24	A"	1316	1250	0.02
25	A"	1183	1124	0.02
26	A"	921	875	0.33
27	A"	770	731	3.28
28	A"	322	306	0.02
29	A"	239	227	0.01
30	A"	97	93	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	-2.666	0.351	0.000
C2	-1.474	0.498	0.000
C3	0.000	0.641	0.000
C4	0.739	-0.727	0.000
C5	2.272	-0.545	0.000
H6	0.303	1.223	0.884
H7	0.303	1.223	-0.884
H8	0.426	-1.302	0.884
H9	0.426	-1.302	-0.884
H10	2.779	-1.519	0.000
H11	2.601	0.010	0.890
H12	2.601	0.010	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2011	2.6817	3.5709	5.0184	3.2183	3.2183	3.6160	3.6160	5.7566	5.3528	5.3528
C2	1.2011		1.4808	2.5288	3.8882	2.1131	2.1131	2.7626	2.7626	4.7065	4.1997	4.1997
C3	2.6817	1.4808		1.5547	2.5629	1.1011	1.1011	2.1772	2.1772	3.5195	2.8210	2.8210
C4	3.5709	2.5288	1.5547		1.5441	2.1849	2.1849	1.1000	1.1000	2.1884	2.1921	2.1921
C5	5.0184	3.8882	2.5629	1.5441		2.7900	2.7900	2.1821	2.1821	1.0980	1.0995	1.0995
H6	3.2183	2.1131	1.1011	2.1849	2.7900		1.7690	2.5282	3.0853	3.7985	2.5988	3.1470
H7	3.2183	2.1131	1.1011	2.1849	2.7900	1.7690		3.0853	2.5282	3.7985	3.1470	2.5988
H8	3.6160	2.7626	2.1772	1.1000	2.1821	2.5282	3.0853		1.7678	2.5222	2.5402	3.0984
H9	3.6160	2.7626	2.1772	1.1000	2.1821	3.0853	2.5282	1.7678		2.5222	3.0984	2.5402
H10	5.7566	4.7065	3.5195	2.1884	1.0980	3.7985	3.7985	2.5222	2.5222		1.7780	1.7780
H11	5.3528	4.1997	2.8210	2.1921	1.0995	2.5988	3.1470	2.5402	3.0984	1.7780		1.7806
H12	5.3528	4.1997	2.8210	2.1921	1.0995	3.1470	2.5988	3.0984	2.5402	1.7780	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.519	C2	C3	C4	112.805
C2	C3	H6	108.969	C2	C3	H7	108.969
C3	C4	C5	111.594	C3	C4	H8	108.992
C3	C4	H9	108.992	C4	C3	H6	109.519
C4	C3	H7	109.519	C4	C5	H10	110.712
C4	C5	H11	110.913	C4	C5	H12	110.913
C5	C4	H8	110.096	C5	C4	H9	110.096
H6	C3	H7	106.884	H8	C4	H9	106.947
H10	C5	H11	108.021	H10	C5	H12	108.021
H11	C5	H12	108.144

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)