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	hartrees
Energy at 0K	-171.895800
Energy at 298.15K
HF Energy	-171.698325
Nuclear repulsion energy	102.598336

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'	3186	3186	17.88	70.44	0.72	0.84
2	A'	3102	3102	17.59	11.23	0.44	0.61
3	A'	3100	3100	6.31	196.57	0.03	0.06
4	A'	2309	2309	1.78	48.36	0.29	0.44
5	A'	1543	1543	4.50	10.13	0.74	0.85
6	A'	1510	1510	3.90	18.09	0.72	0.84
7	A'	1452	1452	0.76	2.43	0.67	0.80
8	A'	1377	1377	3.65	5.14	0.61	0.75
9	A'	1113	1113	4.01	3.23	0.15	0.27
10	A'	1035	1035	0.43	5.62	0.49	0.66
11	A'	852	852	0.23	5.15	0.18	0.30
12	A'	545	545	0.89	1.78	0.40	0.58
13	A'	212	212	4.11	2.84	0.73	0.84
14	A"	3192	3192	17.43	29.36	0.75	0.86
15	A"	3144	3144	2.03	88.88	0.75	0.86
16	A"	1536	1536	6.10	18.44	0.75	0.86
17	A"	1311	1311	0.00	8.07	0.75	0.86
18	A"	1134	1134	0.30	0.19	0.75	0.86
19	A"	802	802	3.41	0.32	0.75	0.86
20	A"	392	392	0.37	3.29	0.75	0.86
21	A"	230	230	1.07	0.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.572	0.000
C2	0.000	0.815	0.000
C3	-0.768	-0.434	0.000
N4	-1.367	-1.436	0.000
H5	2.042	1.525	0.000
H6	1.817	0.010	0.883
H7	1.817	0.010	-0.883
H8	-0.295	1.395	0.878
H9	-0.295	1.395	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5342	2.4939	3.5119	1.0902	1.0896	1.0896	2.1735	2.1735
C2	1.5342		1.4663	2.6336	2.1624	2.1753	2.1753	1.0924	1.0924
C3	2.4939	1.4663		1.1674	3.4257	2.7674	2.7674	2.0828	2.0828
N4	3.5119	2.6336	1.1674		4.5159	3.6069	3.6069	3.1514	3.1514
H5	1.0902	2.1624	3.4257	4.5159		1.7687	1.7687	2.5005	2.5005
H6	1.0896	2.1753	2.7674	3.6069	1.7687		1.7661	2.5264	3.0794
H7	1.0896	2.1753	2.7674	3.6069	1.7687	1.7661		3.0794	2.5264
H8	2.1735	1.0924	2.0828	3.1514	2.5005	2.5264	3.0794		1.7551
H9	2.1735	1.0924	2.0828	3.1514	2.5005	3.0794	2.5264	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.421	C1	C2	H8	110.565
C1	C2	H9	110.565	C2	C1	H5	109.813
C2	C1	H6	110.869	C2	C1	H7	110.869
C2	C3	N4	179.340	C3	C2	H8	108.094
C3	C2	H9	108.094	H5	C1	H6	108.466
H5	C1	H7	108.466	H6	C1	H7	108.283
H8	C2	H9	106.898

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

using model chemistry: B2PLYP=FULLultrafine/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
	2.189	3.191	0.000	3.870
CHELPG
AIM
ESP

	x	y	z
x	5.179	1.193	0.000
y	1.193	5.734	0.000
z	0.000	0.000	3.975

<r²>	88.417
(<r²>)^1/2	9.403

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

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

States and conformations

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