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	hartrees
Energy at 0K	-169.974625
Energy at 298.15K
HF Energy	-169.974625
Nuclear repulsion energy	100.556722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3497	3497	0.16	33.73	0.73	0.84
2	A'	3332	3332	0.63	4.74	0.75	0.86
3	A'	3327	3327	0.21	85.46	0.04	0.07
4	A'	2376	2376	8.90	19.86	0.24	0.39
5	A'	1689	1689	3.10	9.56	0.74	0.85
6	A'	1634	1634	2.10	20.65	0.74	0.85
7	A'	1570	1570	0.40	3.94	0.75	0.86
8	A'	1452	1452	5.47	7.15	0.68	0.81
9	A'	1175	1175	4.06	3.15	0.24	0.39
10	A'	1084	1084	0.87	5.65	0.55	0.71
11	A'	869	869	0.06	3.81	0.20	0.33
12	A'	541	541	1.03	0.91	0.31	0.47
13	A'	212	212	1.90	1.63	0.73	0.84
14	A"	3502	3502	0.12	18.33	0.75	0.86
15	A"	3428	3428	0.56	41.16	0.75	0.86
16	A"	1682	1682	3.58	17.84	0.75	0.86
17	A"	1378	1378	0.00	11.90	0.75	0.86
18	A"	1194	1194	0.33	0.64	0.75	0.86
19	A"	843	843	5.10	0.20	0.75	0.86
20	A"	378	378	0.12	1.70	0.75	0.86
21	A"	209	209	0.45	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	0.590	0.000
C2	0.000	0.837	0.000
C3	-0.779	-0.446	0.000
N4	-1.392	-1.477	0.000
H5	2.066	1.559	0.000
H6	1.842	0.023	0.896
H7	1.842	0.023	-0.896
H8	-0.291	1.424	0.895
H9	-0.291	1.424	-0.895

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5618	2.5423	3.5887	1.1019	1.1013	1.1013	2.2031	2.2031
C2	1.5618		1.5020	2.7006	2.1885	2.2037	2.2037	1.1082	1.1082
C3	2.5423	1.5020		1.1987	3.4813	2.8094	2.8094	2.1298	2.1298
N4	3.5887	2.7006	1.1987		4.6016	3.6753	3.6753	3.2289	3.2289
H5	1.1019	2.1885	3.4813	4.6016		1.7920	1.7920	2.5243	2.5243
H6	1.1013	2.2037	2.8094	3.6753	1.7920		1.7913	2.5509	3.1164
H7	1.1013	2.2037	2.8094	3.6753	1.7920	1.7913		3.1164	2.5509
H8	2.2031	1.1082	2.1298	3.2289	2.5243	2.5509	3.1164		1.7890
H9	2.2031	1.1082	2.1298	3.2289	2.5243	3.1164	2.5509	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.140	C1	C2	H8	110.044
C1	C2	H9	110.044	C2	C1	H5	109.277
C2	C1	H6	110.495	C2	C1	H7	110.495
C2	C3	N4	179.463	C3	C2	H8	108.424
C3	C2	H9	108.424	H5	C1	H6	108.851
H5	C1	H7	108.851	H6	C1	H7	108.834
H8	C2	H9	107.636

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

using model chemistry: TPSSh/STO-3G

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	-0.194
2	C	-0.122
3	C	0.054
4	N	-0.184
5	H	0.080
6	H	0.082
7	H	0.082
8	H	0.101
9	H	0.101

	x	y	z	Total
	1.742	2.562	0.000	3.099
CHELPG
AIM
ESP

	x	y	z
x	2.798	0.939	0.000
y	0.939	3.381	0.000
z	0.000	0.000	2.000

<r²>	90.235
(<r²>)^1/2	9.499

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

using model chemistry: TPSSh/STO-3G

States and conformations

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