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	hartrees
Energy at 0K	-171.903536
Energy at 298.15K
HF Energy	-171.704131
Nuclear repulsion energy	102.535369

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'	3176	3176	18.56	78.36	0.71	0.83
2	A'	3097	3097	8.90	88.49	0.10	0.18
3	A'	3093	3093	18.37	168.13	0.01	0.02
4	A'	2293	2293	3.78	73.65	0.19	0.32
5	A'	1532	1532	6.31	5.57	0.72	0.84
6	A'	1502	1502	5.18	11.98	0.75	0.85
7	A'	1445	1445	1.59	2.05	0.29	0.45
8	A'	1370	1370	3.70	3.64	0.59	0.75
9	A'	1110	1110	3.84	4.25	0.12	0.22
10	A'	1030	1030	0.51	6.55	0.45	0.62
11	A'	847	847	0.32	5.45	0.13	0.22
12	A'	540	540	1.00	2.25	0.30	0.46
13	A'	209	209	3.92	3.37	0.74	0.85
14	A"	3183	3183	17.40	27.43	0.75	0.86
15	A"	3140	3140	1.01	91.87	0.75	0.86
16	A"	1526	1526	8.47	10.67	0.75	0.86
17	A"	1304	1304	0.00	5.23	0.75	0.86
18	A"	1130	1130	0.46	0.10	0.75	0.86
19	A"	800	800	2.60	0.35	0.75	0.86
20	A"	383	383	0.13	3.07	0.75	0.86
21	A"	227	227	0.90	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.572	0.000
C2	0.000	0.816	0.000
C3	-0.768	-0.434	0.000
N4	-1.368	-1.437	0.000
H5	2.042	1.528	0.000
H6	1.819	0.011	0.884
H7	1.819	0.011	-0.884
H8	-0.297	1.393	0.879
H9	-0.297	1.393	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5351	2.4957	3.5145	1.0908	1.0901	1.0901	2.1752	2.1752
C2	1.5351		1.4672	2.6355	2.1625	2.1767	2.1767	1.0926	1.0926
C3	2.4957	1.4672		1.1684	3.4272	2.7698	2.7698	2.0820	2.0820
N4	3.5145	2.6355	1.1684		4.5184	3.6102	3.6102	3.1512	3.1512
H5	1.0908	2.1625	3.4272	4.5184		1.7698	1.7698	2.5020	2.5020
H6	1.0901	2.1767	2.7698	3.6102	1.7698		1.7676	2.5276	3.0814
H7	1.0901	2.1767	2.7698	3.6102	1.7698	1.7676		3.0814	2.5276
H8	2.1752	1.0926	2.0820	3.1512	2.5020	2.5276	3.0814		1.7572
H9	2.1752	1.0926	2.0820	3.1512	2.5020	3.0814	2.5276	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.437	C1	C2	H8	110.619
C1	C2	H9	110.619	C2	C1	H5	109.714
C2	C1	H6	110.883	C2	C1	H7	110.883
C2	C3	N4	179.329	C3	C2	H8	107.951
C3	C2	H9	107.951	H5	C1	H6	108.478
H5	C1	H7	108.478	H6	C1	H7	108.333
H8	C2	H9	107.059

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

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

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	-0.443
2	C	-0.181
3	C	0.227
4	N	-0.455
5	H	0.155
6	H	0.163
7	H	0.163
8	H	0.185
9	H	0.185

	x	y	z	Total
	2.321	3.406	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	5.891	1.268	0.000
y	1.268	6.447	0.000
z	0.000	0.000	4.509

<r²>	88.995
(<r²>)^1/2	9.434

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

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

States and conformations

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