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	hartrees
Energy at 0K	-171.535233
Energy at 298.15K
HF Energy	-170.959310
Nuclear repulsion energy	102.328707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3011	19.61
2	A'	3088	2940	7.68
3	A'	3082	2935	16.41
4	A'	2348	2236	1.12
5	A'	1552	1478	5.88
6	A'	1531	1458	3.84
7	A'	1470	1400	1.86
8	A'	1396	1330	2.79
9	A'	1125	1071	4.30
10	A'	1050	1000	1.11
11	A'	855	815	0.56
12	A'	539	514	0.83
13	A'	210	200	4.32
14	A"	3168	3017	19.54
15	A"	3129	2979	1.98
16	A"	1546	1472	6.80
17	A"	1321	1258	0.00
18	A"	1147	1092	0.34
19	A"	810	771	3.15
20	A"	382	364	0.42
21	A"	228	217	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.574	0.000
C2	0.000	0.821	0.000
C3	-0.769	-0.438	0.000
N4	-1.366	-1.442	0.000
H5	2.047	1.532	0.000
H6	1.817	0.009	0.888
H7	1.817	0.009	-0.888
H8	-0.298	1.401	0.882
H9	-0.298	1.401	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5348	2.4976	3.5160	1.0960	1.0953	1.0953	2.1794	2.1794
C2	1.5348		1.4750	2.6429	2.1673	2.1797	2.1797	1.0972	1.0972
C3	2.4976	1.4750		1.1679	3.4366	2.7704	2.7704	2.0934	2.0934
N4	3.5160	2.6429	1.1679		4.5269	3.6092	3.6092	3.1623	3.1623
H5	1.0960	2.1673	3.4366	4.5269		1.7781	1.7781	2.5094	2.5094
H6	1.0953	2.1797	2.7704	3.6092	1.7781		1.7758	2.5330	3.0901
H7	1.0953	2.1797	2.7704	3.6092	1.7781	1.7758		3.0901	2.5330
H8	2.1794	1.0972	2.0934	3.1623	2.5094	2.5330	3.0901		1.7640
H9	2.1794	1.0972	2.0934	3.1623	2.5094	3.0901	2.5330	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.147	C1	C2	H8	110.700
C1	C2	H9	110.700	C2	C1	H5	109.816
C2	C1	H6	110.838	C2	C1	H7	110.838
C2	C3	N4	179.367	C3	C2	H8	108.049
C3	C2	H9	108.049	H5	C1	H6	108.477
H5	C1	H7	108.477	H6	C1	H7	108.324
H8	C2	H9	107.004

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: QCISD/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 C2H5CN (ethyl cyanide)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)