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	hartrees
Energy at 0K	-172.060985
Energy at 298.15K
HF Energy	-172.060985
Nuclear repulsion energy	103.205055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3012	14.77
2	A'	3056	2938	17.83
3	A'	3052	2935	3.56
4	A'	2363	2273	10.97
5	A'	1499	1442	5.99
6	A'	1465	1409	6.04
7	A'	1411	1357	1.64
8	A'	1343	1292	2.79
9	A'	1091	1050	3.78
10	A'	1026	986	0.38
11	A'	848	815	0.05
12	A'	552	531	0.85
13	A'	212	204	4.01
14	A"	3137	3017	13.96
15	A"	3088	2969	0.63
16	A"	1491	1434	7.71
17	A"	1285	1235	0.02
18	A"	1109	1066	0.42
19	A"	787	757	4.06
20	A"	393	378	0.26
21	A"	219	210	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.564	0.000
C2	0.000	0.806	0.000
C3	-0.767	-0.432	0.000
N4	-1.362	-1.418	0.000
H5	2.038	1.518	0.000
H6	1.815	0.002	0.882
H7	1.815	0.002	-0.882
H8	-0.298	1.386	0.877
H9	-0.298	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5296	2.4858	3.4893	1.0902	1.0896	1.0896	2.1712	2.1712
C2	1.5296		1.4567	2.6077	2.1590	2.1724	2.1724	1.0928	1.0928
C3	2.4858	1.4567		1.1510	3.4166	2.7631	2.7631	2.0725	2.0725
N4	3.4893	2.6077	1.1510		4.4919	3.5896	3.5896	3.1245	3.1245
H5	1.0902	2.1590	3.4166	4.4919		1.7680	1.7680	2.4989	2.4989
H6	1.0896	2.1724	2.7631	3.5896	1.7680		1.7649	2.5257	3.0781
H7	1.0896	2.1724	2.7631	3.5896	1.7680	1.7649		3.0781	2.5257
H8	2.1712	1.0928	2.0725	3.1245	2.4989	2.5257	3.0781		1.7542
H9	2.1712	1.0928	2.0725	3.1245	2.4989	3.0781	2.5257	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.665	C1	C2	H8	110.676
C1	C2	H9	110.676	C2	C1	H5	109.859
C2	C1	H6	110.962	C2	C1	H7	110.962
C2	C3	N4	179.319	C3	C2	H8	107.912
C3	C2	H9	107.912	H5	C1	H6	108.403
H5	C1	H7	108.403	H6	C1	H7	108.169
H8	C2	H9	106.765

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.253
2	C	-0.142
3	C	-0.078
4	N	-0.076
5	H	0.097
6	H	0.106
7	H	0.106
8	H	0.120
9	H	0.120

	x	y	z	Total
	2.317	3.342	0.000	4.066
CHELPG
AIM
ESP

	x	y	z
x	6.129	1.184	0.000
y	1.184	6.391	0.000
z	0.000	0.000	4.641

<r²>	87.663
(<r²>)^1/2	9.363

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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