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	hartrees
Energy at 0K	-210.704907
Energy at 298.15K	-210.712194
HF Energy	-209.994985
Nuclear repulsion energy	153.616428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2993	24.42
2	A'	3095	2929	23.34
3	A'	3086	2921	0.13
4	A'	3076	2911	17.63
5	A'	2383	2255	1.12
6	A'	1562	1478	6.70
7	A'	1548	1465	1.58
8	A'	1532	1451	2.84
9	A'	1474	1395	3.01
10	A'	1443	1366	1.89
11	A'	1345	1273	1.10
12	A'	1152	1090	2.63
13	A'	1092	1034	0.01
14	A'	985	932	2.66
15	A'	906	857	2.11
16	A'	527	499	0.87
17	A'	353	334	0.09
18	A'	166	157	6.31
19	A"	3158	2989	46.62
20	A"	3140	2972	0.70
21	A"	3124	2957	0.00
22	A"	1552	1469	8.39
23	A"	1363	1291	0.03
24	A"	1300	1230	0.04
25	A"	1167	1105	0.12
26	A"	903	854	0.14
27	A"	761	721	3.41
28	A"	376	356	0.64
29	A"	247	234	0.01
30	A"	100	95	4.16

Atom	x (Å)	y (Å)	z (Å)
N1	-2.621	0.349	0.000
C2	-1.465	0.484	0.000
C3	0.000	0.636	0.000
C4	0.727	-0.718	0.000
C5	2.245	-0.539	0.000
H6	0.286	1.223	0.882
H7	0.286	1.223	-0.882
H8	0.414	-1.293	0.880
H9	0.414	-1.293	-0.880
H10	2.752	-1.510	0.000
H11	2.577	0.014	0.887
H12	2.577	0.014	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1644	2.6370	3.5144	4.9468	3.1615	3.1615	3.5612	3.5612	5.6859	5.2844	5.2844
C2	1.1644		1.4727	2.5001	3.8484	2.0951	2.0951	2.7316	2.7316	4.6647	4.1650	4.1650
C3	2.6370	1.4727		1.5366	2.5338	1.0976	1.0976	2.1599	2.1599	3.4897	2.7957	2.7957
C4	3.5144	2.5001	1.5366		1.5284	2.1770	2.1770	1.0971	1.0971	2.1742	2.1785	2.1785
C5	4.9468	3.8484	2.5338	1.5284		2.7784	2.7784	2.1673	2.1673	1.0957	1.0970	1.0970
H6	3.1615	2.0951	1.0976	2.1770	2.7784		1.7640	2.5190	3.0743	3.7853	2.5905	3.1370
H7	3.1615	2.0951	1.0976	2.1770	2.7784	1.7640		3.0743	2.5190	3.7853	3.1370	2.5905
H8	3.5612	2.7316	2.1599	1.0971	2.1673	2.5190	3.0743		1.7605	2.5079	2.5277	3.0844
H9	3.5612	2.7316	2.1599	1.0971	2.1673	3.0743	2.5190	1.7605		2.5079	3.0844	2.5277
H10	5.6859	4.6647	3.4897	2.1742	1.0957	3.7853	3.7853	2.5079	2.5079		1.7724	1.7724
H11	5.2844	4.1650	2.7957	2.1785	1.0970	2.5905	3.1370	2.5277	3.0844	1.7724		1.7745
H12	5.2844	4.1650	2.7957	2.1785	1.0970	3.1370	2.5905	3.0844	2.5277	1.7724	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.237	C2	C3	C4	112.342
C2	C3	H6	108.320	C2	C3	H7	108.320
C3	C4	C5	111.518	C3	C4	H8	109.051
C3	C4	H9	109.051	C4	C3	H6	110.362
C4	C3	H7	110.362	C4	C5	H10	110.826
C4	C5	H11	111.089	C4	C5	H12	111.089
C5	C4	H8	110.192	C5	C4	H9	110.192
H6	C3	H7	106.954	H8	C4	H9	106.707
H10	C5	H11	107.870	H10	C5	H12	107.870
H11	C5	H12	107.955

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)