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	hartrees
Energy at 0K	-172.117487
Energy at 298.15K
HF Energy	-172.117487
Nuclear repulsion energy	102.868626

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'	3115	3011	20.61	78.93	0.71	0.83
2	A'	3045	2944	21.23	49.87	0.04	0.08
3	A'	3041	2940	4.94	199.37	0.04	0.07
4	A'	2359	2281	8.15	67.05	0.25	0.41
5	A'	1508	1458	6.59	6.69	0.74	0.85
6	A'	1476	1427	5.55	13.13	0.72	0.84
7	A'	1419	1372	1.64	1.51	0.34	0.51
8	A'	1351	1306	2.84	3.96	0.53	0.70
9	A'	1094	1057	4.03	2.63	0.15	0.26
10	A'	1015	981	0.40	5.96	0.42	0.59
11	A'	841	813	0.15	4.82	0.14	0.25
12	A'	553	535	0.94	1.97	0.32	0.48
13	A'	215	208	3.94	2.89	0.73	0.84
14	A"	3120	3016	20.51	29.72	0.75	0.86
15	A"	3073	2971	1.54	98.96	0.75	0.86
16	A"	1499	1450	8.22	11.44	0.75	0.86
17	A"	1291	1248	0.02	5.14	0.75	0.86
18	A"	1116	1079	0.38	0.06	0.75	0.86
19	A"	793	767	3.70	0.39	0.75	0.86
20	A"	397	384	0.22	3.02	0.75	0.86
21	A"	223	216	0.87	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.564	0.000
C2	0.000	0.808	0.000
C3	-0.772	-0.433	0.000
N4	-1.369	-1.420	0.000
H5	2.047	1.520	0.000
H6	1.823	0.002	0.884
H7	1.823	0.002	-0.884
H8	-0.295	1.391	0.878
H9	-0.295	1.391	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5382	2.4990	3.5035	1.0920	1.0914	1.0914	2.1779	2.1779
C2	1.5382		1.4625	2.6151	2.1672	2.1812	2.1812	1.0941	1.0941
C3	2.4990	1.4625		1.1527	3.4301	2.7767	2.7767	2.0801	2.0801
N4	3.5035	2.6151	1.1527		4.5067	3.6046	3.6046	3.1343	3.1343
H5	1.0920	2.1672	3.4301	4.5067		1.7710	1.7710	2.5045	2.5045
H6	1.0914	2.1812	2.7767	3.6046	1.7710		1.7684	2.5330	3.0858
H7	1.0914	2.1812	2.7767	3.6046	1.7710	1.7684		3.0858	2.5330
H8	2.1779	1.0941	2.0801	3.1343	2.5045	2.5330	3.0858		1.7564
H9	2.1779	1.0941	2.0801	3.1343	2.5045	3.0858	2.5330	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.748	C1	C2	H8	110.518
C1	C2	H9	110.518	C2	C1	H5	109.807
C2	C1	H6	110.948	C2	C1	H7	110.948
C2	C3	N4	179.277	C3	C2	H8	108.032
C3	C2	H9	108.032	H5	C1	H6	108.417
H5	C1	H7	108.417	H6	C1	H7	108.225
H8	C2	H9	106.766

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

using model chemistry: B3LYP/6-311G**

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	-0.296
2	C	-0.201
3	C	0.035
4	N	-0.231
5	H	0.120
6	H	0.130
7	H	0.130
8	H	0.157
9	H	0.157

	x	y	z	Total
	2.255	3.267	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	5.701	1.200	0.000
y	1.200	6.083	0.000
z	0.000	0.000	4.289

<r²>	88.345
(<r²>)^1/2	9.399

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

using model chemistry: B3LYP/6-311G**

States and conformations

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