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	hartrees
Energy at 0K	-169.702930
Energy at 298.15K
HF Energy	-169.702930
Nuclear repulsion energy	100.234183

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'	3429	3133	0.12	33.05	0.72	0.84
2	A'	3262	2981	0.76	15.56	0.05	0.09
3	A'	3254	2973	0.40	75.07	0.06	0.11
4	A'	2303	2104	7.85	21.65	0.25	0.40
5	A'	1641	1499	5.01	9.15	0.74	0.85
6	A'	1586	1449	3.31	20.03	0.73	0.85
7	A'	1524	1393	0.65	4.16	0.75	0.85
8	A'	1411	1289	3.73	7.68	0.69	0.81
9	A'	1147	1047	4.87	2.80	0.22	0.36
10	A'	1067	975	0.90	4.60	0.55	0.71
11	A'	856	782	0.18	3.31	0.20	0.34
12	A'	531	485	1.15	0.88	0.30	0.46
13	A'	206	188	1.64	1.58	0.73	0.84
14	A"	3434	3137	0.07	17.67	0.75	0.86
15	A"	3352	3062	0.64	40.62	0.75	0.86
16	A"	1634	1493	5.21	17.12	0.75	0.86
17	A"	1342	1226	0.05	11.08	0.75	0.86
18	A"	1162	1061	0.32	0.57	0.75	0.86
19	A"	828	756	7.15	0.21	0.75	0.86
20	A"	368	337	0.05	1.53	0.75	0.86
21	A"	204	187	0.39	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.543	0.596	0.000
C2	0.000	0.838	0.000
C3	-0.778	-0.447	0.000
N4	-1.395	-1.486	0.000
H5	2.067	1.570	0.000
H6	1.847	0.028	0.898
H7	1.847	0.028	-0.898
H8	-0.294	1.428	0.897
H9	-0.294	1.428	-0.897

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5617	2.5441	3.6008	1.1061	1.1054	1.1054	2.2073	2.2073
C2	1.5617		1.5014	2.7105	2.1928	2.2079	2.2079	1.1134	1.1134
C3	2.5441	1.5014		1.2091	3.4870	2.8148	2.8148	2.1336	2.1336
N4	3.6008	2.7105	1.2091		4.6179	3.6893	3.6893	3.2418	3.2418
H5	1.1061	2.1928	3.4870	4.6179		1.7979	1.7979	2.5299	2.5299
H6	1.1054	2.2079	2.8148	3.6893	1.7979		1.7966	2.5583	3.1255
H7	1.1054	2.2079	2.8148	3.6893	1.7979	1.7966		3.1255	2.5583
H8	2.2073	1.1134	2.1336	3.2418	2.5299	2.5583	3.1255		1.7943
H9	2.2073	1.1134	2.1336	3.2418	2.5299	3.1255	2.5583	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.295	C1	C2	H8	110.066
C1	C2	H9	110.066	C2	C1	H5	109.377
C2	C1	H6	110.579	C2	C1	H7	110.579
C2	C3	N4	179.476	C3	C2	H8	108.452
C3	C2	H9	108.452	H5	C1	H6	108.777
H5	C1	H7	108.777	H6	C1	H7	108.707
H8	C2	H9	107.365

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

using model chemistry: PBEPBE/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	-0.226
2	C	-0.147
3	C	0.056
4	N	-0.182
5	H	0.091
6	H	0.093
7	H	0.093
8	H	0.111
9	H	0.111

	x	y	z	Total
	1.738	2.567	0.000	3.100
CHELPG
AIM
ESP

	x	y	z
x	2.824	0.975	0.000
y	0.975	3.427	0.000
z	0.000	0.000	1.985

<r²>	90.541
(<r²>)^1/2	9.515

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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