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	hartrees
Energy at 0K	-171.069538
Energy at 298.15K
HF Energy	-171.069538
Nuclear repulsion energy	102.722260

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'	3174	3174	12.59	66.42	0.71	0.83
2	A'	3101	3101	3.96	81.57	0.11	0.20
3	A'	3095	3095	11.81	101.27	0.01	0.03
4	A'	2389	2389	3.39	40.10	0.30	0.46
5	A'	1571	1571	10.15	15.82	0.74	0.85
6	A'	1541	1541	12.05	19.26	0.71	0.83
7	A'	1478	1478	9.44	2.55	0.74	0.85
8	A'	1395	1395	2.35	7.76	0.67	0.80
9	A'	1137	1137	10.66	1.92	0.16	0.27
10	A'	1026	1026	0.56	7.17	0.42	0.59
11	A'	856	856	0.02	5.39	0.20	0.34
12	A'	604	604	2.13	2.17	0.39	0.56
13	A'	245	245	2.47	2.56	0.72	0.84
14	A"	3180	3180	10.97	19.63	0.75	0.86
15	A"	3142	3142	0.06	95.57	0.75	0.86
16	A"	1568	1568	11.91	23.91	0.75	0.86
17	A"	1351	1351	0.06	10.31	0.75	0.86
18	A"	1171	1171	1.08	0.21	0.75	0.86
19	A"	833	833	7.29	0.64	0.75	0.86
20	A"	460	460	0.10	3.70	0.75	0.86
21	A"	227	227	0.51	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.541	0.000
C2	0.000	0.819	0.000
C3	-0.772	-0.419	0.000
N4	-1.374	-1.412	0.000
H5	2.066	1.489	0.000
H6	1.805	-0.029	0.889
H7	1.805	-0.029	-0.889
H8	-0.275	1.404	0.884
H9	-0.275	1.404	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5465	2.4867	3.4926	1.0934	1.0929	1.0929	2.1802	2.1802
C2	1.5465		1.4594	2.6199	2.1724	2.1831	2.1831	1.0955	1.0955
C3	2.4867	1.4594		1.1606	3.4206	2.7543	2.7543	2.0870	2.0870
N4	3.4926	2.6199	1.1606		4.5003	3.5794	3.5794	3.1497	3.1497
H5	1.0934	2.1724	3.4206	4.5003		1.7777	1.7777	2.5041	2.5041
H6	1.0929	2.1831	2.7543	3.5794	1.7777		1.7771	2.5256	3.0857
H7	1.0929	2.1831	2.7543	3.5794	1.7777	1.7771		3.0857	2.5256
H8	2.1802	1.0955	2.0870	3.1497	2.5041	2.5256	3.0857		1.7687
H9	2.1802	1.0955	2.0870	3.1497	2.5041	3.0857	2.5256	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.608	C1	C2	H8	110.041
C1	C2	H9	110.041	C2	C1	H5	109.557
C2	C1	H6	110.429	C2	C1	H7	110.429
C2	C3	N4	179.289	C3	C2	H8	108.700
C3	C2	H9	108.700	H5	C1	H6	108.803
H5	C1	H7	108.803	H6	C1	H7	108.781
H8	C2	H9	107.649

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

using model chemistry: wB97X-D/3-21G

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	-0.601
2	C	-0.510
3	C	0.348
4	N	-0.481
5	H	0.226
6	H	0.235
7	H	0.235
8	H	0.274
9	H	0.274

	x	y	z	Total
	2.178	3.094	0.000	3.784
CHELPG
AIM
ESP

	x	y	z
x	4.724	1.117	0.000
y	1.117	5.261	0.000
z	0.000	0.000	3.627

<r²>	87.868
(<r²>)^1/2	9.374

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

using model chemistry: wB97X-D/3-21G

States and conformations

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