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	hartrees
Energy at 0K	-172.012017
Energy at 298.15K
HF Energy	-172.012017
Nuclear repulsion energy	102.700230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3028	15.85
2	A'	3069	2946	19.58
3	A'	3067	2945	5.95
4	A'	2365	2271	12.61
5	A'	1505	1445	7.41
6	A'	1471	1412	6.67
7	A'	1418	1362	2.50
8	A'	1345	1292	3.01
9	A'	1093	1050	4.72
10	A'	1028	987	0.54
11	A'	849	815	0.04
12	A'	548	526	1.17
13	A'	211	203	3.90
14	A"	3160	3034	14.34
15	A"	3111	2987	0.70
16	A"	1499	1439	9.64
17	A"	1284	1233	0.01
18	A"	1109	1065	0.52
19	A"	789	758	4.07
20	A"	393	377	0.10
21	A"	224	215	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.571	0.000
C2	0.000	0.810	0.000
C3	-0.768	-0.435	0.000
N4	-1.367	-1.429	0.000
H5	2.041	1.530	0.000
H6	1.823	0.009	0.886
H7	1.823	0.009	-0.886
H8	-0.300	1.391	0.880
H9	-0.300	1.391	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5342	2.4948	3.5086	1.0937	1.0930	1.0930	2.1776	2.1776
C2	1.5342		1.4628	2.6242	2.1639	2.1796	2.1796	1.0961	1.0961
C3	2.4948	1.4628		1.1614	3.4275	2.7740	2.7740	2.0798	2.0798
N4	3.5086	2.6242	1.1614		4.5136	3.6102	3.6102	3.1412	3.1412
H5	1.0937	2.1639	3.4275	4.5136		1.7733	1.7733	2.5045	2.5045
H6	1.0930	2.1796	2.7740	3.6102	1.7733		1.7713	2.5331	3.0878
H7	1.0930	2.1796	2.7740	3.6102	1.7733	1.7713		3.0878	2.5331
H8	2.1776	1.0961	2.0798	3.1412	2.5045	2.5331	3.0878		1.7603
H9	2.1776	1.0961	2.0798	3.1412	2.5045	3.0878	2.5331	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.678	C1	C2	H8	110.669
C1	C2	H9	110.669	C2	C1	H5	109.727
C2	C1	H6	111.009	C2	C1	H7	111.009
C2	C3	N4	179.410	C3	C2	H8	107.879
C3	C2	H9	107.879	H5	C1	H6	108.384
H5	C1	H7	108.384	H6	C1	H7	108.246
H8	C2	H9	106.835

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

using model chemistry: B3PW91/6-31+G**

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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Number	Element	Mulliken
1	C	-0.507
2	C	-0.213
3	C	0.234
4	N	-0.474
5	H	0.177
6	H	0.185
7	H	0.185
8	H	0.208
9	H	0.208

	x	y	z	Total
	2.368	3.445	0.000	4.180
CHELPG
AIM
ESP

	x	y	z
x	5.954	1.317	0.000
y	1.317	6.510	0.000
z	0.000	0.000	4.514

<r²>	88.539
(<r²>)^1/2	9.410

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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