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	hartrees
Energy at 0K	-210.746228
Energy at 298.15K	-210.753512
HF Energy	-210.034291
Nuclear repulsion energy	153.760809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3014	22.86
2	A'	3101	2947	23.19
3	A'	3090	2936	0.47
4	A'	3078	2925	18.95
5	A'	2201	2091	0.09
6	A'	1545	1469	11.60
7	A'	1532	1456	1.84
8	A'	1515	1440	3.61
9	A'	1452	1380	5.66
10	A'	1414	1343	2.00
11	A'	1323	1258	0.44
12	A'	1138	1081	3.52
13	A'	1085	1031	0.08
14	A'	975	927	2.23
15	A'	898	854	2.24
16	A'	528	502	0.80
17	A'	351	334	0.04
18	A'	164	156	5.50
19	A"	3171	3013	43.34
20	A"	3152	2996	0.09
21	A"	3135	2980	0.07
22	A"	1541	1465	11.53
23	A"	1360	1292	0.02
24	A"	1292	1228	0.05
25	A"	1157	1099	0.15
26	A"	891	847	0.22
27	A"	749	712	3.98
28	A"	375	357	0.17
29	A"	246	234	0.02
30	A"	100	95	3.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.718	-1.566	0.000
H2	2.570	-0.047	0.888
H3	2.570	-0.047	-0.888
C4	2.235	-0.587	0.000
H5	0.383	-1.295	0.879
H6	0.383	-1.295	-0.879
C7	0.705	-0.731	0.000
H8	0.318	1.208	0.883
H9	0.318	1.208	-0.883
C10	0.000	0.646	0.000
N11	-2.605	0.383	0.000
C12	-1.444	0.530	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	N11	C12
H1		1.7660	1.7660	1.0924	2.5101	2.5101	2.1801	3.7734	3.7734	3.5051	5.6687	4.6608
H2	1.7660		1.7761	1.0922	2.5182	3.0763	2.1764	2.5784	3.1283	2.8065	5.2681	4.1520
H3	1.7660	1.7761		1.0922	3.0763	2.5182	2.1764	3.1283	2.5784	2.8065	5.2681	4.1520
C4	1.0924	1.0922	1.0922		2.1684	2.1684	1.5366	2.7704	2.7704	2.5523	4.9354	3.8447
H5	2.5101	2.5182	3.0763	2.1684		1.7579	1.0927	2.5033	3.0615	2.1649	3.5374	2.7278
H6	2.5101	3.0763	2.5182	2.1684	1.7579		1.0927	3.0615	2.5033	2.1649	3.5374	2.7278
C7	2.1801	2.1764	2.1764	1.5366	1.0927	1.0927		2.1653	2.1653	1.5471	3.4918	2.4917
H8	3.7734	2.5784	3.1283	2.7704	2.5033	3.0615	2.1653		1.7670	1.0940	3.1625	2.0845
H9	3.7734	3.1283	2.5784	2.7704	3.0615	2.5033	2.1653	1.7670		1.0940	3.1625	2.0845
C10	3.5051	2.8065	2.8065	2.5523	2.1649	2.1649	1.5471	1.0940	1.0940		2.6178	1.4489
N11	5.6687	5.2681	5.2681	4.9354	3.5374	3.5374	3.4918	3.1625	3.1625	2.6178		1.1695
C12	4.6608	4.1520	4.1520	3.8447	2.7278	2.7278	2.4917	2.0845	2.0845	1.4489	1.1695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	59.810	C2	C3	C4	35.599
C2	C3	H6	89.793	C2	C3	H7	65.918
C3	C4	C5	138.891	C3	C4	H8	98.731
C3	C4	H9	68.481	C4	C3	H6	59.009
C4	C3	H7	41.354	C4	C5	H10	72.172
C4	C5	H11	117.751	C4	C5	H12	102.887
C5	C4	H8	59.430	C5	C4	H9	75.519
H6	C3	H7	25.613	H8	C4	H9	37.194
H10	C5	H11	47.502	H10	C5	H12	31.888
H11	C5	H12	15.617

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)