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	hartrees
Energy at 0K	-172.088059
Energy at 298.15K
HF Energy	-172.088059
Nuclear repulsion energy	102.469266

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'	3127	3034	17.64	70.71	0.70	0.83
2	A'	3052	2962	10.91	55.05	0.13	0.23
3	A'	3049	2959	13.62	251.51	0.01	0.01
4	A'	2343	2274	10.75	94.62	0.17	0.29
5	A'	1478	1434	5.22	2.82	0.72	0.84
6	A'	1448	1405	4.95	8.48	0.69	0.81
7	A'	1397	1355	1.36	0.68	0.42	0.59
8	A'	1328	1289	3.88	3.17	0.39	0.56
9	A'	1084	1051	3.21	5.51	0.12	0.22
10	A'	1018	987	0.43	4.52	0.42	0.59
11	A'	840	815	0.18	6.08	0.07	0.14
12	A'	541	525	0.83	1.59	0.13	0.23
13	A'	210	204	4.31	2.12	0.72	0.84
14	A"	3132	3040	16.96	25.05	0.75	0.86
15	A"	3089	2998	0.86	86.07	0.75	0.86
16	A"	1470	1427	7.21	5.36	0.75	0.86
17	A"	1272	1235	0.00	2.08	0.75	0.86
18	A"	1100	1067	0.42	0.13	0.75	0.86
19	A"	781	758	2.98	0.42	0.75	0.86
20	A"	382	371	0.35	1.32	0.75	0.86
21	A"	220	213	1.06	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.571	0.000
C2	0.000	0.812	0.000
C3	-0.772	-0.436	0.000
N4	-1.370	-1.431	0.000
H5	2.045	1.535	0.000
H6	1.827	0.007	0.889
H7	1.827	0.007	-0.889
H8	-0.299	1.394	0.884
H9	-0.299	1.394	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5385	2.5031	3.5157	1.0978	1.0971	1.0971	2.1825	2.1825
C2	1.5385		1.4678	2.6286	2.1691	2.1856	2.1856	1.0995	1.0995
C3	2.5031	1.4678		1.1609	3.4382	2.7824	2.7824	2.0870	2.0870
N4	3.5157	2.6286	1.1609		4.5235	3.6169	3.6169	3.1482	3.1482
H5	1.0978	2.1691	3.4382	4.5235		1.7812	1.7812	2.5086	2.5086
H6	1.0971	2.1856	2.7824	3.6169	1.7812		1.7788	2.5379	3.0960
H7	1.0971	2.1856	2.7824	3.6169	1.7812	1.7788		3.0960	2.5379
H8	2.1825	1.0995	2.0870	3.1482	2.5086	2.5379	3.0960		1.7677
H9	2.1825	1.0995	2.0870	3.1482	2.5086	3.0960	2.5379	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.717	C1	C2	H8	110.547
C1	C2	H9	110.547	C2	C1	H5	109.597
C2	C1	H6	110.934	C2	C1	H7	110.934
C2	C3	N4	179.302	C3	C2	H8	107.904
C3	C2	H9	107.904	H5	C1	H6	108.493
H5	C1	H7	108.493	H6	C1	H7	108.319
H8	C2	H9	107.003

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.832
2	C	0.816
3	C	-0.179
4	N	-0.210
5	H	-0.264
6	H	-0.243
7	H	-0.243
8	H	-0.254
9	H	-0.254

	x	y	z	Total
	2.364	3.429	0.000	4.165
CHELPG
AIM
ESP

	x	y	z
x	6.746	1.226	0.000
y	1.226	6.962	0.000
z	0.000	0.000	5.173

<r²>	89.080
(<r²>)^1/2	9.438

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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