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	hartrees
Energy at 0K	-172.110863
Energy at 298.15K
HF Energy	-172.110863
Nuclear repulsion energy	102.867280

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'	3118	3013	25.06	79.60	0.71	0.83
2	A'	3050	2947	24.81	53.65	0.04	0.07
3	A'	3047	2945	6.24	181.86	0.05	0.09
4	A'	2360	2280	7.74	66.66	0.25	0.41
5	A'	1523	1472	7.50	7.13	0.74	0.85
6	A'	1491	1441	5.71	14.09	0.72	0.84
7	A'	1431	1382	2.20	1.88	0.33	0.49
8	A'	1361	1315	2.79	4.69	0.55	0.71
9	A'	1100	1063	4.48	2.62	0.15	0.26
10	A'	1017	982	0.49	5.96	0.43	0.60
11	A'	842	813	0.23	4.66	0.15	0.26
12	A'	555	536	0.95	2.03	0.31	0.48
13	A'	216	209	3.99	2.89	0.73	0.84
14	A"	3125	3019	25.42	29.94	0.75	0.86
15	A"	3077	2974	2.30	100.93	0.75	0.86
16	A"	1516	1465	9.12	12.63	0.75	0.86
17	A"	1304	1260	0.04	5.82	0.75	0.86
18	A"	1126	1088	0.26	0.05	0.75	0.86
19	A"	796	769	3.79	0.38	0.75	0.86
20	A"	398	384	0.22	3.05	0.75	0.86
21	A"	225	217	0.88	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.564	0.000
C2	0.000	0.808	0.000
C3	-0.773	-0.434	0.000
N4	-1.369	-1.420	0.000
H5	2.048	1.518	0.000
H6	1.825	0.002	0.883
H7	1.825	0.002	-0.883
H8	-0.294	1.393	0.877
H9	-0.294	1.393	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5374	2.4981	3.5026	1.0921	1.0914	1.0914	2.1771	2.1771
C2	1.5374		1.4628	2.6153	2.1680	2.1825	2.1825	1.0943	1.0943
C3	2.4981	1.4628		1.1526	3.4305	2.7783	2.7783	2.0822	2.0822
N4	3.5026	2.6153	1.1526		4.5069	3.6061	3.6061	3.1367	3.1367
H5	1.0921	2.1680	3.4305	4.5069		1.7694	1.7694	2.5045	2.5045
H6	1.0914	2.1825	2.7783	3.6061	1.7694		1.7669	2.5354	3.0867
H7	1.0914	2.1825	2.7783	3.6061	1.7694	1.7669		3.0867	2.5354
H8	2.1771	1.0943	2.0822	3.1367	2.5045	2.5354	3.0867		1.7540
H9	2.1771	1.0943	2.0822	3.1367	2.5045	3.0867	2.5354	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.726	C1	C2	H8	110.509
C1	C2	H9	110.509	C2	C1	H5	109.916
C2	C1	H6	111.107	C2	C1	H7	111.107
C2	C3	N4	179.264	C3	C2	H8	108.168
C3	C2	H9	108.168	H5	C1	H6	108.259
H5	C1	H7	108.259	H6	C1	H7	108.094
H8	C2	H9	106.528

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

using model chemistry: B3LYPultrafine/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	-0.614
2	C	-0.447
3	C	0.105
4	N	-0.232
5	H	0.222
6	H	0.230
7	H	0.230
8	H	0.253
9	H	0.253

	x	y	z	Total
	2.234	3.260	0.000	3.952
CHELPG
AIM
ESP

	x	y	z
x	5.614	1.187	0.000
y	1.187	6.027	0.000
z	0.000	0.000	4.238

<r²>	88.387
(<r²>)^1/2	9.401

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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