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	hartrees
Energy at 0K	-210.788698
Energy at 298.15K	-210.795984
HF Energy	-210.036445
Nuclear repulsion energy	153.589829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2984	30.43
2	A'	3064	2933	23.39
3	A'	3055	2925	3.69
4	A'	3036	2907	22.43
5	A'	2334	2234	1.55
6	A'	1540	1474	9.97
7	A'	1524	1459	1.89
8	A'	1514	1449	2.87
9	A'	1454	1392	4.35
10	A'	1424	1363	1.93
11	A'	1328	1271	0.62
12	A'	1137	1088	2.48
13	A'	1079	1033	0.03
14	A'	970	929	2.93
15	A'	894	856	2.09
16	A'	531	508	0.85
17	A'	352	337	0.10
18	A'	167	160	5.99
19	A"	3119	2986	52.74
20	A"	3104	2971	3.92
21	A"	3087	2956	0.08
22	A"	1531	1466	10.01
23	A"	1356	1298	0.03
24	A"	1290	1235	0.03
25	A"	1156	1107	0.06
26	A"	890	852	0.17
27	A"	745	714	3.22
28	A"	381	365	0.34
29	A"	244	233	0.02
30	A"	99	95	4.02

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.353	0.000
C2	-1.466	0.487	0.000
C3	0.000	0.636	0.000
C4	0.726	-0.720	0.000
C5	2.246	-0.543	0.000
H6	0.285	1.224	0.882
H7	0.285	1.224	-0.882
H8	0.411	-1.294	0.881
H9	0.411	-1.294	-0.881
H10	2.753	-1.514	0.000
H11	2.580	0.009	0.887
H12	2.580	0.009	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1612	2.6349	3.5132	4.9471	3.1578	3.1578	3.5595	3.5595	5.6879	5.2862	5.2862
C2	1.1612		1.4738	2.5026	3.8523	2.0943	2.0943	2.7334	2.7334	4.6701	4.1701	4.1701
C3	2.6349	1.4738		1.5385	2.5367	1.0973	1.0973	2.1611	2.1611	3.4936	2.7997	2.7997
C4	3.5132	2.5026	1.5385		1.5302	2.1797	2.1797	1.0973	1.0973	2.1774	2.1813	2.1813
C5	4.9471	3.8523	2.5367	1.5302		2.7830	2.7830	2.1695	2.1695	1.0958	1.0972	1.0972
H6	3.1578	2.0943	1.0973	2.1797	2.7830		1.7644	2.5207	3.0760	3.7905	2.5971	3.1425
H7	3.1578	2.0943	1.0973	2.1797	2.7830	1.7644		3.0760	2.5207	3.7905	3.1425	2.5971
H8	3.5595	2.7334	2.1611	1.0973	2.1695	2.5207	3.0760		1.7612	2.5121	2.5308	3.0871
H9	3.5595	2.7334	2.1611	1.0973	2.1695	3.0760	2.5207	1.7612		2.5121	3.0871	2.5308
H10	5.6879	4.6701	3.4936	2.1774	1.0958	3.7905	3.7905	2.5121	2.5121		1.7714	1.7714
H11	5.2862	4.1701	2.7997	2.1813	1.0972	2.5971	3.1425	2.5308	3.0871	1.7714		1.7742
H12	5.2862	4.1701	2.7997	2.1813	1.0972	3.1425	2.5971	3.0871	2.5308	1.7714	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.153	C2	C3	C4	112.345
C2	C3	H6	108.195	C2	C3	H7	108.195
C3	C4	C5	111.507	C3	C4	H8	109.004
C3	C4	H9	109.004	C4	C3	H6	110.454
C4	C3	H7	110.454	C4	C5	H10	110.939
C4	C5	H11	111.167	C4	C5	H12	111.167
C5	C4	H8	110.224	C5	C4	H9	110.224
H6	C3	H7	107.013	H8	C4	H9	106.748
H10	C5	H11	107.754	H10	C5	H12	107.754
H11	C5	H12	107.903

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)