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	hartrees
Energy at 0K	-169.874411
Energy at 298.15K
HF Energy	-169.874411
Nuclear repulsion energy	100.887556

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'	3516	3111	0.03	32.23	0.73	0.84
2	A'	3347	2962	0.61	15.20	0.26	0.41
3	A'	3343	2958	0.28	71.32	0.02	0.05
4	A'	2412	2135	8.28	20.12	0.24	0.39
5	A'	1683	1489	4.79	9.08	0.74	0.85
6	A'	1631	1443	3.22	20.08	0.74	0.85
7	A'	1570	1390	0.54	3.89	0.75	0.86
8	A'	1460	1292	4.26	6.50	0.68	0.81
9	A'	1182	1046	4.87	3.16	0.25	0.40
10	A'	1099	973	1.31	4.94	0.57	0.73
11	A'	882	781	0.08	3.49	0.21	0.34
12	A'	551	488	1.22	0.88	0.34	0.50
13	A'	217	192	2.06	1.60	0.73	0.84
14	A"	3520	3115	0.00	17.74	0.75	0.86
15	A"	3446	3050	1.08	39.69	0.75	0.86
16	A"	1676	1483	5.08	17.24	0.75	0.86
17	A"	1381	1222	0.03	11.22	0.75	0.86
18	A"	1199	1061	0.29	0.57	0.75	0.86
19	A"	852	754	6.88	0.21	0.75	0.86
20	A"	386	341	0.18	1.71	0.75	0.86
21	A"	213	188	0.48	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.536	0.590	0.000
C2	0.000	0.833	0.000
C3	-0.776	-0.446	0.000
N4	-1.387	-1.473	0.000
H5	2.058	1.558	0.000
H6	1.838	0.026	0.893
H7	1.838	0.026	-0.893
H8	-0.292	1.419	0.892
H9	-0.292	1.419	-0.892

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5548	2.5336	3.5775	1.0995	1.0991	1.0991	2.1961	2.1961
C2	1.5548		1.4964	2.6908	2.1822	2.1972	2.1972	1.1062	1.1062
C3	2.5336	1.4964		1.1945	3.4713	2.8024	2.8024	2.1232	2.1232
N4	3.5775	2.6908	1.1945		4.5885	3.6664	3.6664	3.2178	3.2178
H5	1.0995	2.1822	3.4713	4.5885		1.7871	1.7871	2.5179	2.5179
H6	1.0991	2.1972	2.8024	3.6664	1.7871		1.7864	2.5451	3.1087
H7	1.0991	2.1972	2.8024	3.6664	1.7871	1.7864		3.1087	2.5451
H8	2.1961	1.1062	2.1232	3.2178	2.5179	2.5451	3.1087		1.7838
H9	2.1961	1.1062	2.1232	3.2178	2.5179	3.1087	2.5451	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.258	C1	C2	H8	110.091
C1	C2	H9	110.091	C2	C1	H5	109.397
C2	C1	H6	110.596	C2	C1	H7	110.596
C2	C3	N4	179.520	C3	C2	H8	108.399
C3	C2	H9	108.399	H5	C1	H6	108.745
H5	C1	H7	108.745	H6	C1	H7	108.715
H8	C2	H9	107.462

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

using model chemistry: B3PW91/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	-0.223
2	C	-0.143
3	C	0.061
4	N	-0.189
5	H	0.090
6	H	0.092
7	H	0.092
8	H	0.110
9	H	0.110

	x	y	z	Total
	1.761	2.608	0.000	3.147
CHELPG
AIM
ESP

	x	y	z
x	2.740	0.918	0.000
y	0.918	3.328	0.000
z	0.000	0.000	1.968

<r²>	89.704
(<r²>)^1/2	9.471

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

using model chemistry: B3PW91/STO-3G

States and conformations

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