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	hartrees
Energy at 0K	-170.900723
Energy at 298.15K
HF Energy	-170.900723
Nuclear repulsion energy	101.903219

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'	3078	3050	13.93	67.15	0.72	0.83
2	A'	3001	2973	14.87	77.08	0.01	0.03
3	A'	2989	2962	4.03	115.69	0.07	0.13
4	A'	2258	2238	2.82	47.41	0.30	0.46
5	A'	1522	1508	8.47	15.34	0.74	0.85
6	A'	1483	1469	10.22	20.72	0.69	0.82
7	A'	1416	1403	6.06	3.00	0.75	0.86
8	A'	1330	1318	1.16	9.86	0.70	0.82
9	A'	1088	1078	8.42	1.73	0.13	0.23
10	A'	994	985	0.17	5.38	0.41	0.58
11	A'	831	823	0.18	4.96	0.20	0.33
12	A'	583	577	2.15	2.02	0.37	0.54
13	A'	235	233	1.96	2.45	0.72	0.84
14	A"	3085	3057	13.07	26.78	0.75	0.86
15	A"	3025	2998	0.85	88.88	0.75	0.86
16	A"	1517	1503	10.17	23.62	0.75	0.86
17	A"	1300	1288	0.07	10.60	0.75	0.86
18	A"	1119	1109	1.10	0.15	0.75	0.86
19	A"	795	788	6.66	0.60	0.75	0.86
20	A"	447	443	0.30	3.14	0.75	0.86
21	A"	224	222	0.42	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.530	0.548	0.000
C2	0.000	0.822	0.000
C3	-0.775	-0.419	0.000
N4	-1.384	-1.427	0.000
H5	2.078	1.505	0.000
H6	1.818	-0.026	0.896
H7	1.818	-0.026	-0.896
H8	-0.278	1.416	0.891
H9	-0.278	1.416	-0.891

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5548	2.4999	3.5207	1.1030	1.1022	1.1022	2.1953	2.1953
C2	1.5548		1.4633	2.6409	2.1874	2.1968	2.1968	1.1067	1.1067
C3	2.4999	1.4633		1.1777	3.4412	2.7708	2.7708	2.0997	2.0997
N4	3.5207	2.6409	1.1777		4.5371	3.6077	3.6077	3.1780	3.1780
H5	1.1030	2.1874	3.4412	4.5371		1.7936	1.7936	2.5207	2.5207
H6	1.1022	2.1968	2.7708	3.6077	1.7936		1.7919	2.5441	3.1092
H7	1.1022	2.1968	2.7708	3.6077	1.7936	1.7919		3.1092	2.5441
H8	2.1953	1.1067	2.0997	3.1780	2.5207	2.5441	3.1092		1.7830
H9	2.1953	1.1067	2.0997	3.1780	2.5207	3.1092	2.5441	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.816	C1	C2	H8	110.003
C1	C2	H9	110.003	C2	C1	H5	109.599
C2	C1	H6	110.382	C2	C1	H7	110.382
C2	C3	N4	179.184	C3	C2	H8	108.785
C3	C2	H9	108.785	H5	C1	H6	108.847
H5	C1	H7	108.847	H6	C1	H7	108.748
H8	C2	H9	107.331

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

using model chemistry: PBEPBE/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	-0.585
2	C	-0.505
3	C	0.366
4	N	-0.482
5	H	0.219
6	H	0.229
7	H	0.229
8	H	0.265
9	H	0.265

	x	y	z	Total
	2.105	2.970	0.000	3.640
CHELPG
AIM
ESP

	x	y	z
x	4.971	1.227	0.000
y	1.227	5.500	0.000
z	0.000	0.000	3.710

<r²>	88.910
(<r²>)^1/2	9.429

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

using model chemistry: PBEPBE/3-21G

States and conformations

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