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	hartrees
Energy at 0K	-171.838598
Energy at 298.15K
HF Energy	-171.838598
Nuclear repulsion energy	102.064987

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'	3087	3036	15.51	76.94	0.72	0.84
2	A'	3007	2957	17.74	91.02	0.01	0.02
3	A'	2989	2940	6.27	129.61	0.07	0.12
4	A'	2284	2246	6.94	64.28	0.29	0.45
5	A'	1487	1462	6.09	11.54	0.74	0.85
6	A'	1449	1425	5.11	19.45	0.69	0.81
7	A'	1390	1367	1.46	3.22	0.72	0.84
8	A'	1316	1295	2.86	7.71	0.64	0.78
9	A'	1069	1051	4.77	3.01	0.14	0.24
10	A'	1010	993	0.20	4.33	0.52	0.68
11	A'	835	821	0.07	4.64	0.18	0.31
12	A'	535	526	1.10	1.81	0.38	0.55
13	A'	206	202	3.44	2.86	0.73	0.84
14	A"	3092	3041	14.69	35.30	0.75	0.86
15	A"	3027	2977	2.21	91.80	0.75	0.86
16	A"	1478	1454	7.72	19.86	0.75	0.86
17	A"	1259	1238	0.08	8.76	0.75	0.86
18	A"	1086	1068	0.30	0.20	0.75	0.86
19	A"	773	761	5.19	0.37	0.75	0.86
20	A"	386	380	0.11	3.14	0.75	0.86
21	A"	220	216	0.88	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.572	0.000
C2	0.000	0.814	0.000
C3	-0.772	-0.433	0.000
N4	-1.375	-1.439	0.000
H5	2.053	1.537	0.000
H6	1.831	0.004	0.892
H7	1.831	0.004	-0.892
H8	-0.297	1.406	0.885
H9	-0.297	1.406	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5414	2.5039	3.5265	1.1020	1.1015	1.1015	2.1883	2.1883
C2	1.5414		1.4661	2.6396	2.1770	2.1918	2.1918	1.1055	1.1055
C3	2.5039	1.4661		1.1735	3.4439	2.7856	2.7856	2.0948	2.0948
N4	3.5265	2.6396	1.1735		4.5400	3.6272	3.6272	3.1684	3.1684
H5	1.1020	2.1770	3.4439	4.5400		1.7876	1.7876	2.5150	2.5150
H6	1.1015	2.1918	2.7856	3.6272	1.7876		1.7844	2.5479	3.1067
H7	1.1015	2.1918	2.7856	3.6272	1.7876	1.7844		3.1067	2.5479
H8	2.1883	1.1055	2.0948	3.1684	2.5150	2.5479	3.1067		1.7709
H9	2.1883	1.1055	2.0948	3.1684	2.5150	3.1067	2.5479	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.704	C1	C2	H8	110.453
C1	C2	H9	110.453	C2	C1	H5	109.768
C2	C1	H6	110.967	C2	C1	H7	110.967
C2	C3	N4	179.181	C3	C2	H8	108.279
C3	C2	H9	108.279	H5	C1	H6	108.433
H5	C1	H7	108.433	H6	C1	H7	108.193
H8	C2	H9	106.440

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

using model chemistry: PBEPBEultrafine/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	-0.485
2	C	-0.386
3	C	0.362
4	N	-0.461
5	H	0.176
6	H	0.187
7	H	0.187
8	H	0.210
9	H	0.210

	x	y	z	Total
	2.195	3.175	0.000	3.859
CHELPG
AIM
ESP

	x	y	z
x	5.409	1.318	0.000
y	1.318	5.981	0.000
z	0.000	0.000	4.042

<r²>	88.926
(<r²>)^1/2	9.430

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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