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	hartrees
Energy at 0K	-171.050853
Energy at 298.15K
HF Energy	-171.050853
Nuclear repulsion energy	101.620251

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'	3057	3037	19.34	66.79	0.72	0.84
2	A'	2992	2973	17.44	83.84	0.02	0.03
3	A'	2978	2959	6.17	108.76	0.08	0.15
4	A'	2246	2232	1.73	46.60	0.29	0.45
5	A'	1534	1524	6.50	14.78	0.74	0.85
6	A'	1499	1489	7.03	22.27	0.69	0.82
7	A'	1427	1417	2.59	2.92	0.75	0.86
8	A'	1339	1330	0.98	10.77	0.69	0.81
9	A'	1090	1083	6.93	1.63	0.15	0.27
10	A'	962	956	0.14	6.31	0.39	0.56
11	A'	813	808	0.00	5.19	0.21	0.34
12	A'	575	571	1.95	2.02	0.32	0.48
13	A'	235	233	2.02	2.49	0.72	0.84
14	A"	3065	3045	19.29	26.94	0.75	0.86
15	A"	3007	2987	2.14	89.83	0.75	0.86
16	A"	1529	1519	7.74	23.75	0.75	0.86
17	A"	1306	1297	0.01	11.48	0.75	0.86
18	A"	1127	1120	0.93	0.24	0.75	0.86
19	A"	799	794	4.89	0.53	0.75	0.86
20	A"	442	439	0.16	3.19	0.75	0.86
21	A"	222	220	0.45	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.541	0.550	0.000
C2	0.000	0.823	0.000
C3	-0.782	-0.423	0.000
N4	-1.393	-1.428	0.000
H5	2.083	1.509	0.000
H6	1.830	-0.022	0.895
H7	1.830	-0.022	-0.895
H8	-0.276	1.416	0.890
H9	-0.276	1.416	-0.890

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5653	2.5187	3.5389	1.1016	1.1006	1.1006	2.2011	2.2011
C2	1.5653		1.4706	2.6472	2.1936	2.2051	2.2051	1.1047	1.1047
C3	2.5187	1.4706		1.1766	3.4558	2.7896	2.7896	2.1047	2.1047
N4	3.5389	2.6472	1.1766		4.5512	3.6282	3.6282	3.1828	3.1828
H5	1.1016	2.1936	3.4558	4.5512		1.7915	1.7915	2.5235	2.5235
H6	1.1006	2.2051	2.7896	3.6282	1.7915		1.7899	2.5499	3.1126
H7	1.1006	2.2051	2.7896	3.6282	1.7915	1.7899		3.1126	2.5499
H8	2.2011	1.1047	2.1047	3.1828	2.5235	2.5499	3.1126		1.7801
H9	2.2011	1.1047	2.1047	3.1828	2.5235	3.1126	2.5499	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.083	C1	C2	H8	109.849
C1	C2	H9	109.849	C2	C1	H5	109.451
C2	C1	H6	110.400	C2	C1	H7	110.400
C2	C3	N4	179.176	C3	C2	H8	108.789
C3	C2	H9	108.789	H5	C1	H6	108.877
H5	C1	H7	108.877	H6	C1	H7	108.801
H8	C2	H9	107.356

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

using model chemistry: BLYP/3-21G*

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	-0.507
2	C	-0.432
3	C	0.344
4	N	-0.466
5	H	0.191
6	H	0.201
7	H	0.201
8	H	0.234
9	H	0.234

	x	y	z	Total
	2.077	2.916	0.000	3.580
CHELPG
AIM
ESP

	x	y	z
x	4.974	1.227	0.000
y	1.227	5.471	0.000
z	0.000	0.000	3.703

<r²>	89.563
(<r²>)^1/2	9.464

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

using model chemistry: BLYP/3-21G*

States and conformations

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