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	hartrees
Energy at 0K	-171.890236
Energy at 298.15K
HF Energy	-171.698286
Nuclear repulsion energy	102.562620

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'	3184	3184	17.98	70.53	0.72	0.84
2	A'	3101	3101	17.44	10.57	0.52	0.69
3	A'	3099	3099	6.54	197.46	0.03	0.06
4	A'	2307	2307	1.74	48.31	0.29	0.44
5	A'	1542	1542	4.46	10.12	0.74	0.85
6	A'	1509	1509	3.86	18.15	0.72	0.84
7	A'	1451	1451	0.74	2.43	0.67	0.80
8	A'	1376	1376	3.69	5.14	0.61	0.75
9	A'	1113	1113	3.99	3.25	0.15	0.27
10	A'	1034	1034	0.44	5.64	0.49	0.66
11	A'	852	852	0.24	5.16	0.18	0.30
12	A'	543	543	0.89	1.77	0.40	0.58
13	A'	211	211	4.10	2.85	0.73	0.84
14	A"	3190	3190	17.54	29.32	0.75	0.86
15	A"	3143	3143	2.04	89.10	0.75	0.86
16	A"	1535	1535	6.06	18.47	0.75	0.86
17	A"	1311	1311	0.00	8.09	0.75	0.86
18	A"	1134	1134	0.30	0.19	0.75	0.86
19	A"	802	802	3.38	0.32	0.75	0.86
20	A"	390	390	0.36	3.28	0.75	0.86
21	A"	229	229	1.08	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.572	0.000
C2	0.000	0.816	0.000
C3	-0.768	-0.434	0.000
N4	-1.367	-1.436	0.000
H5	2.043	1.526	0.000
H6	1.818	0.010	0.883
H7	1.818	0.010	-0.883
H8	-0.296	1.395	0.878
H9	-0.296	1.395	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5346	2.4949	3.5131	1.0905	1.0899	1.0899	2.1742	2.1742
C2	1.5346		1.4669	2.6346	2.1630	2.1759	2.1759	1.0927	1.0927
C3	2.4949	1.4669		1.1677	3.4269	2.7684	2.7684	2.0836	2.0836
N4	3.5131	2.6346	1.1677		4.5174	3.6081	3.6081	3.1525	3.1525
H5	1.0905	2.1630	3.4269	4.5174		1.7693	1.7693	2.5012	2.5012
H6	1.0899	2.1759	2.7684	3.6081	1.7693		1.7667	2.5272	3.0803
H7	1.0899	2.1759	2.7684	3.6081	1.7693	1.7667		3.0803	2.5272
H8	2.1742	1.0927	2.0836	3.1525	2.5012	2.5272	3.0803		1.7556
H9	2.1742	1.0927	2.0836	3.1525	2.5012	3.0803	2.5272	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.422	C1	C2	H8	110.567
C1	C2	H9	110.567	C2	C1	H5	109.805
C2	C1	H6	110.867	C2	C1	H7	110.867
C2	C3	N4	179.331	C3	C2	H8	108.090
C3	C2	H9	108.090	H5	C1	H6	108.471
H5	C1	H7	108.471	H6	C1	H7	108.287
H8	C2	H9	106.900

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

using model chemistry: B2PLYP/6-31G**

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	-0.324
2	C	-0.260
3	C	0.299
4	N	-0.427
5	H	0.123
6	H	0.135
7	H	0.135
8	H	0.160
9	H	0.160

	x	y	z	Total
	2.190	3.192	0.000	3.871
CHELPG
AIM
ESP

	x	y	z
x	5.182	1.194	0.000
y	1.194	5.739	0.000
z	0.000	0.000	3.978

<r²>	88.471
(<r²>)^1/2	9.406

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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