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	hartrees
Energy at 0K	-171.750328
Energy at 298.15K	-171.744699
HF Energy	-170.962216
Nuclear repulsion energy	103.289906

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'	3283	3283	30.01	77.09	0.70	0.83
2	A'	3227	3227	7.98	115.96	0.10	0.18
3	A'	3206	3206	24.40	95.37	0.02	0.03
4	A'	2619	2619	16.02	50.70	0.28	0.44
5	A'	1638	1638	4.09	7.58	0.73	0.84
6	A'	1613	1613	3.28	18.28	0.74	0.85
7	A'	1554	1554	0.64	1.87	0.46	0.63
8	A'	1481	1481	5.25	3.35	0.53	0.70
9	A'	1188	1188	4.78	3.79	0.18	0.31
10	A'	1077	1077	1.78	7.83	0.47	0.64
11	A'	886	886	3.17	6.23	0.18	0.30
12	A'	596	596	1.19	2.50	0.45	0.62
13	A'	234	234	6.02	3.06	0.72	0.84
14	A"	3292	3292	31.28	10.16	0.75	0.86
15	A"	3266	3266	0.11	119.42	0.75	0.86
16	A"	1630	1630	5.75	17.97	0.75	0.86
17	A"	1402	1402	0.01	7.25	0.75	0.86
18	A"	1219	1219	0.16	0.07	0.75	0.86
19	A"	851	851	2.91	0.42	0.75	0.86
20	A"	435	435	1.46	4.45	0.75	0.86
21	A"	243	243	1.37	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.562	0.000
C2	0.000	0.814	0.000
C3	-0.774	-0.442	0.000
N4	-1.360	-1.413	0.000
H5	2.042	1.512	0.000
H6	1.815	0.002	0.880
H7	1.815	0.002	-0.880
H8	-0.295	1.387	0.875
H9	-0.295	1.387	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5343	2.4982	3.4871	1.0867	1.0862	1.0862	2.1716	2.1716
C2	1.5343		1.4749	2.6094	2.1580	2.1745	2.1745	1.0865	1.0865
C3	2.4982	1.4749		1.1346	3.4273	2.7704	2.7704	2.0829	2.0829
N4	3.4871	2.6094	1.1346		4.4866	3.5859	3.5859	3.1210	3.1210
H5	1.0867	2.1580	3.4273	4.4866		1.7625	1.7625	2.4983	2.4983
H6	1.0862	2.1745	2.7704	3.5859	1.7625		1.7606	2.5241	3.0741
H7	1.0862	2.1745	2.7704	3.5859	1.7625	1.7606		3.0741	2.5241
H8	2.1716	1.0865	2.0829	3.1210	2.4983	2.5241	3.0741		1.7490
H9	2.1716	1.0865	2.0829	3.1210	2.4983	3.0741	2.5241	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.221	C1	C2	H8	110.752
C1	C2	H9	110.752	C2	C1	H5	109.655
C2	C1	H6	111.001	C2	C1	H7	111.001
C2	C3	N4	179.436	C3	C2	H8	107.857
C3	C2	H9	107.857	H5	C1	H6	108.412
H5	C1	H7	108.412	H6	C1	H7	108.281
H8	C2	H9	107.203

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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