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	hartrees
Energy at 0K	-171.975172
Energy at 298.15K
HF Energy	-171.975172
Nuclear repulsion energy	102.077523

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	33.70	63.55	0.70	0.82
2	A'	3103	3103	11.81	144.68	0.05	0.10
3	A'	3083	3083	28.17	117.40	0.01	0.02
4	A'	2323	2323	10.48	61.93	0.22	0.36
5	A'	1544	1544	12.33	9.27	0.75	0.85
6	A'	1523	1523	13.47	13.41	0.75	0.85
7	A'	1464	1464	9.08	2.02	0.11	0.21
8	A'	1382	1382	2.57	4.66	0.70	0.83
9	A'	1124	1124	10.11	4.71	0.24	0.39
10	A'	1057	1057	2.47	9.76	0.41	0.58
11	A'	853	853	0.41	7.55	0.18	0.30
12	A'	555	555	2.66	2.86	0.41	0.59
13	A'	218	218	2.58	3.83	0.73	0.85
14	A"	3193	3193	37.34	15.72	0.75	0.86
15	A"	3159	3159	1.43	89.30	0.75	0.86
16	A"	1538	1538	13.50	14.81	0.75	0.86
17	A"	1310	1310	0.01	11.29	0.75	0.86
18	A"	1148	1148	1.66	0.06	0.75	0.86
19	A"	821	821	5.82	0.20	0.75	0.86
20	A"	397	397	0.19	4.96	0.75	0.86
21	A"	221	221	0.65	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	0.570	0.000
C2	0.000	0.821	0.000
C3	-0.771	-0.434	0.000
N4	-1.378	-1.441	0.000
H5	2.054	1.527	0.000
H6	1.826	0.006	0.886
H7	1.826	0.006	-0.886
H8	-0.290	1.402	0.882
H9	-0.290	1.402	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5441	2.5047	3.5301	1.0939	1.0933	1.0933	2.1812	2.1812
C2	1.5441		1.4732	2.6485	2.1718	2.1873	2.1873	1.0948	1.0948
C3	2.5047	1.4732		1.1753	3.4389	2.7791	2.7791	2.0929	2.0929
N4	3.5301	2.6485	1.1753		4.5369	3.6254	3.6254	3.1689	3.1689
H5	1.0939	2.1718	3.4389	4.5369		1.7750	1.7750	2.5072	2.5072
H6	1.0933	2.1873	2.7791	3.6254	1.7750		1.7727	2.5348	3.0904
H7	1.0933	2.1873	2.7791	3.6254	1.7750	1.7727		3.0904	2.5348
H8	2.1812	1.0948	2.0929	3.1689	2.5072	2.5348	3.0904		1.7632
H9	2.1812	1.0948	2.0929	3.1689	2.5072	3.0904	2.5348	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.197	C1	C2	H8	110.332
C1	C2	H9	110.332	C2	C1	H5	109.645
C2	C1	H6	110.905	C2	C1	H7	110.905
C2	C3	N4	179.540	C3	C2	H8	108.273
C3	C2	H9	108.273	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	108.335
H8	C2	H9	107.274

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.604
2	C	-0.377
3	C	-0.114
4	N	-0.046
5	H	0.216
6	H	0.220
7	H	0.220
8	H	0.242
9	H	0.242

	x	y	z	Total
	2.346	3.437	0.000	4.161
CHELPG
AIM
ESP

	x	y	z
x	5.122	1.241	0.000
y	1.241	5.772	0.000
z	0.000	0.000	3.907

<r²>	89.221
(<r²>)^1/2	9.446

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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