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	hartrees
Energy at 0K	-172.080343
Energy at 298.15K	-172.085383
HF Energy	-172.080343
Nuclear repulsion energy	102.778944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3022	16.56
2	A'	3055	2948	17.62
3	A'	3048	2941	5.65
4	A'	2363	2280	8.17
5	A'	1505	1452	4.24
6	A'	1471	1420	3.73
7	A'	1415	1365	0.55
8	A'	1346	1299	4.01
9	A'	1091	1053	3.40
10	A'	1016	981	0.19
11	A'	841	812	0.17
12	A'	552	532	0.87
13	A'	215	208	4.32
14	A"	3136	3027	15.76
15	A"	3082	2974	1.81
16	A"	1496	1444	5.51
17	A"	1286	1241	0.01
18	A"	1113	1074	0.23
19	A"	789	762	3.61
20	A"	404	390	0.60
21	A"	219	211	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.562	0.000
C2	0.000	0.810	0.000
C3	-0.772	-0.432	0.000
N4	-1.370	-1.421	0.000
H5	2.049	1.518	0.000
H6	1.822	-0.002	0.885
H7	1.822	-0.002	-0.885
H8	-0.293	1.395	0.879
H9	-0.293	1.395	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5390	2.4973	3.5040	1.0930	1.0926	1.0926	2.1791	2.1791
C2	1.5390		1.4624	2.6180	2.1675	2.1823	2.1823	1.0956	1.0956
C3	2.4973	1.4624		1.1556	3.4291	2.7743	2.7743	2.0837	2.0837
N4	3.5040	2.6180	1.1556		4.5083	3.6035	3.6035	3.1408	3.1408
H5	1.0930	2.1675	3.4291	4.5083		1.7738	1.7738	2.5037	2.5037
H6	1.0926	2.1823	2.7743	3.6035	1.7738		1.7702	2.5348	3.0880
H7	1.0926	2.1823	2.7743	3.6035	1.7738	1.7702		3.0880	2.5348
H8	2.1791	1.0956	2.0837	3.1408	2.5037	2.5348	3.0880		1.7573
H9	2.1791	1.0956	2.0837	3.1408	2.5037	3.0880	2.5348	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.592	C1	C2	H8	110.469
C1	C2	H9	110.469	C2	C1	H5	109.717
C2	C1	H6	110.913	C2	C1	H7	110.913
C2	C3	N4	179.305	C3	C2	H8	108.230
C3	C2	H9	108.230	H5	C1	H6	108.503
H5	C1	H7	108.503	H6	C1	H7	108.217
H8	C2	H9	106.634

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.373
2	C	-0.307
3	C	0.256
4	N	-0.304
5	H	0.129
6	H	0.144
7	H	0.144
8	H	0.155
9	H	0.155

	x	y	z	Total
	2.238	3.223	0.000	3.923
CHELPG
AIM
ESP

	x	y	z
x	5.559	1.176	0.000
y	1.176	5.941	0.000
z	0.000	0.000	4.232

<r²>	88.087
(<r²>)^1/2	9.385

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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