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	hartrees
Energy at 0K	-171.486288
Energy at 298.15K
HF Energy	-170.975266
Nuclear repulsion energy	102.670189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3000	17.79
2	A'	3174	2932	6.52
3	A'	3155	2915	18.30
4	A'	2467	2280	4.49
5	A'	1543	1426	4.68
6	A'	1517	1401	3.79
7	A'	1466	1355	0.58
8	A'	1404	1298	5.34
9	A'	1137	1051	2.88
10	A'	1070	989	1.36
11	A'	875	809	1.08
12	A'	563	521	0.72
13	A'	221	204	4.15
14	A"	3252	3005	17.25
15	A"	3221	2976	0.61
16	A"	1535	1418	6.51
17	A"	1332	1230	0.00
18	A"	1152	1065	0.50
19	A"	813	751	2.74
20	A"	408	377	0.40
21	A"	236	218	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.571	0.000
C2	0.000	0.818	0.000
C3	-0.770	-0.440	0.000
N4	-1.361	-1.432	0.000
H5	2.044	1.529	0.000
H6	1.815	0.005	0.888
H7	1.815	0.005	-0.888
H8	-0.301	1.395	0.883
H9	-0.301	1.395	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5319	2.4953	3.5023	1.0962	1.0962	1.0962	2.1780	2.1780
C2	1.5319		1.4741	2.6295	2.1645	2.1779	2.1779	1.0969	1.0969
C3	2.4953	1.4741		1.1555	3.4343	2.7688	2.7688	2.0895	2.0895
N4	3.5023	2.6295	1.1555		4.5128	3.5972	3.5972	3.1463	3.1463
H5	1.0962	2.1645	3.4343	4.5128		1.7792	1.7792	2.5091	2.5091
H6	1.0962	2.1779	2.7688	3.5972	1.7792		1.7769	2.5315	3.0895
H7	1.0962	2.1779	2.7688	3.5972	1.7792	1.7769		3.0895	2.5315
H8	2.1780	1.0969	2.0895	3.1463	2.5091	2.5315	3.0895		1.7654
H9	2.1780	1.0969	2.0895	3.1463	2.5091	3.0895	2.5315	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.209	C1	C2	H8	110.810
C1	C2	H9	110.810	C2	C1	H5	109.790
C2	C1	H6	110.847	C2	C1	H7	110.847
C2	C3	N4	179.304	C3	C2	H8	107.823
C3	C2	H9	107.823	H5	C1	H6	108.498
H5	C1	H7	108.498	H6	C1	H7	108.288
H8	C2	H9	107.163

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

using model chemistry: CID/cc-pVDZ

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: CID/cc-pVDZ

States and conformations

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