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	hartrees
Energy at 0K	-29.857723
Energy at 298.15K
HF Energy	-29.857723
Nuclear repulsion energy	55.333564

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'	3111	3015	31.67	81.82	0.71	0.83
2	A'	3042	2949	11.40	127.65	0.08	0.14
3	A'	3036	2943	26.11	136.17	0.01	0.02
4	A'	2302	2231	7.36	74.49	0.22	0.36
5	A'	1514	1468	6.26	6.62	0.74	0.85
6	A'	1486	1440	4.88	15.86	0.73	0.85
7	A'	1422	1379	1.05	1.99	0.22	0.37
8	A'	1345	1304	4.11	4.36	0.55	0.71
9	A'	1087	1054	4.42	3.33	0.15	0.26
10	A'	997	966	0.87	7.89	0.43	0.60
11	A'	822	796	0.73	6.01	0.14	0.25
12	A'	533	517	1.23	2.20	0.26	0.41
13	A'	207	200	3.43	3.05	0.74	0.85
14	A"	3120	3024	32.34	26.48	0.75	0.86
15	A"	3079	2985	2.61	107.77	0.75	0.86
16	A"	1507	1461	7.63	12.99	0.75	0.86
17	A"	1285	1246	0.02	6.82	0.75	0.86
18	A"	1111	1077	0.34	0.17	0.75	0.86
19	A"	782	758	2.62	0.29	0.75	0.86
20	A"	377	366	0.02	3.27	0.75	0.86
21	A"	217	210	0.81	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.570	0.000
C2	0.000	0.822	0.000
C3	-0.778	-0.439	0.000
N4	-1.377	-1.438	0.000
H5	2.060	1.530	0.000
H6	1.834	0.006	0.888
H7	1.834	0.006	-0.888
H8	-0.298	1.402	0.883
H9	-0.298	1.402	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5500	2.5188	3.5325	1.0964	1.0954	1.0954	2.1935	2.1935
C2	1.5500		1.4818	2.6461	2.1780	2.1951	2.1951	1.0976	1.0976
C3	2.5188	1.4818		1.1644	3.4541	2.7948	2.7948	2.0976	2.0976
N4	3.5325	2.6461	1.1644		4.5406	3.6308	3.6308	3.1637	3.1637
H5	1.0964	2.1780	3.4541	4.5406		1.7783	1.7783	2.5208	2.5208
H6	1.0954	2.1951	2.7948	3.6308	1.7783		1.7757	2.5490	3.1035
H7	1.0954	2.1951	2.7948	3.6308	1.7783	1.7757		3.1035	2.5490
H8	2.1935	1.0976	2.0976	3.1637	2.5208	2.5490	3.1035		1.7651
H9	2.1935	1.0976	2.0976	3.1637	2.5208	3.1035	2.5490	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.341	C1	C2	H8	110.726
C1	C2	H9	110.726	C2	C1	H5	109.579
C2	C1	H6	110.985	C2	C1	H7	110.985
C2	C3	N4	179.254	C3	C2	H8	107.899
C3	C2	H9	107.899	H5	C1	H6	108.458
H5	C1	H7	108.458	H6	C1	H7	108.301
H8	C2	H9	107.041

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

using model chemistry: B3LYP/CEP-121G*

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	-0.539
2	C	-0.264
3	C	-0.169
4	N	0.014
5	H	0.185
6	H	0.185
7	H	0.185
8	H	0.202
9	H	0.202

	x	y	z	Total
	2.289	3.340	0.000	4.049
CHELPG
AIM
ESP

	x	y	z
x	5.862	1.234	0.000
y	1.234	6.310	0.000
z	0.000	0.000	4.485

<r²>	73.326
(<r²>)^1/2	8.563

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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