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	hartrees
Energy at 0K	-169.650757
Energy at 298.15K
HF Energy	-169.555433
Nuclear repulsion energy	100.441637

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'	3537	3537	0.22	31.43	0.73	0.84
2	A'	3376	3376	0.10	35.34	0.13	0.24
3	A'	3363	3363	0.60	46.05	0.02	0.04
4	A'	2302	2302	17.56	13.05	0.23	0.37
5	A'	1707	1707	2.95	8.70	0.74	0.85
6	A'	1660	1660	1.92	20.51	0.75	0.85
7	A'	1594	1594	0.17	3.77	0.75	0.86
8	A'	1484	1484	6.05	5.04	0.70	0.83
9	A'	1196	1196	3.71	3.31	0.27	0.43
10	A'	1103	1103	1.02	5.71	0.60	0.75
11	A'	877	877	0.18	4.48	0.21	0.34
12	A'	543	543	0.92	0.84	0.33	0.50
13	A'	213	213	2.16	1.60	0.73	0.84
14	A"	3541	3541	0.18	17.65	0.75	0.86
15	A"	3479	3479	0.32	38.34	0.75	0.86
16	A"	1701	1701	3.49	17.39	0.75	0.86
17	A"	1401	1401	0.00	11.58	0.75	0.86
18	A"	1217	1217	0.34	0.67	0.75	0.86
19	A"	862	862	4.61	0.17	0.75	0.86
20	A"	374	374	0.27	1.69	0.75	0.86
21	A"	212	212	0.52	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.541	0.594	0.000
C2	0.000	0.841	0.000
C3	-0.778	-0.448	0.000
N4	-1.391	-1.484	0.000
H5	2.066	1.560	0.000
H6	1.841	0.029	0.894
H7	1.841	0.029	-0.894
H8	-0.291	1.425	0.892
H9	-0.291	1.425	-0.892

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5601	2.5424	3.5942	1.0998	1.0995	1.0995	2.2003	2.2003
C2	1.5601		1.5060	2.7100	2.1880	2.2019	2.2019	1.1057	1.1057
C3	2.5424	1.5060		1.2040	3.4824	2.8083	2.8083	2.1318	2.1318
N4	3.5942	2.7100	1.2040		4.6074	3.6793	3.6793	3.2364	3.2364
H5	1.0998	2.1880	3.4824	4.6074		1.7876	1.7876	2.5243	2.5243
H6	1.0995	2.2019	2.8083	3.6793	1.7876		1.7871	2.5489	3.1123
H7	1.0995	2.2019	2.8083	3.6793	1.7876	1.7871		3.1123	2.5489
H8	2.2003	1.1057	2.1318	3.2364	2.5243	2.5489	3.1123		1.7848
H9	2.2003	1.1057	2.1318	3.2364	2.5243	3.1123	2.5489	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.020	C1	C2	H8	110.086
C1	C2	H9	110.086	C2	C1	H5	109.468
C2	C1	H6	110.567	C2	C1	H7	110.567
C2	C3	N4	179.505	C3	C2	H8	108.447
C3	C2	H9	108.447	H5	C1	H6	108.740
H5	C1	H7	108.740	H6	C1	H7	108.713
H8	C2	H9	107.630

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-0.193
2	C	-0.116
3	C	0.056
4	N	-0.181
5	H	0.079
6	H	0.080
7	H	0.080
8	H	0.097
9	H	0.097

	x	y	z	Total
	1.693	2.521	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	2.700	0.869	0.000
y	0.869	3.272	0.000
z	0.000	0.000	1.979

<r²>	90.476
(<r²>)^1/2	9.512

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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