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	hartrees
Energy at 0K	-171.005139
Energy at 298.15K
HF Energy	-171.005139
Nuclear repulsion energy	103.587047

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'	3252	2954	34.14	76.47	0.68	0.81
2	A'	3205	2912	7.71	126.52	0.09	0.16
3	A'	3181	2890	24.80	115.81	0.01	0.03
4	A'	2594	2357	14.48	55.76	0.24	0.38
5	A'	1620	1472	5.33	4.76	0.74	0.85
6	A'	1598	1452	4.15	13.49	0.75	0.86
7	A'	1542	1401	0.77	1.56	0.13	0.23
8	A'	1473	1338	5.20	2.01	0.48	0.65
9	A'	1185	1077	3.96	3.46	0.18	0.31
10	A'	1074	975	1.61	7.97	0.44	0.61
11	A'	882	802	2.95	6.02	0.15	0.26
12	A'	600	545	1.03	2.50	0.39	0.57
13	A'	236	215	5.56	3.05	0.73	0.84
14	A"	3262	2964	34.87	5.55	0.75	0.86
15	A"	3237	2941	0.14	121.01	0.75	0.86
16	A"	1613	1465	7.01	11.16	0.75	0.86
17	A"	1396	1269	0.03	5.03	0.75	0.86
18	A"	1214	1103	0.39	0.01	0.75	0.86
19	A"	850	772	2.58	0.43	0.75	0.86
20	A"	439	399	0.95	4.06	0.75	0.86
21	A"	241	219	1.13	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.561	0.000
C2	0.000	0.811	0.000
C3	-0.773	-0.441	0.000
N4	-1.357	-1.408	0.000
H5	2.037	1.509	0.000
H6	1.811	0.001	0.879
H7	1.811	0.001	-0.879
H8	-0.296	1.380	0.873
H9	-0.296	1.380	-0.873

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5315	2.4935	3.4782	1.0843	1.0838	1.0838	2.1678	2.1678
C2	1.5315		1.4707	2.6002	2.1533	2.1692	2.1692	1.0840	1.0840
C3	2.4935	1.4707		1.1295	3.4197	2.7642	2.7642	2.0755	2.0755
N4	3.4782	2.6002	1.1295		4.4747	3.5764	3.5764	3.1083	3.1083
H5	1.0843	2.1533	3.4197	4.4747		1.7593	1.7593	2.4942	2.4942
H6	1.0838	2.1692	2.7642	3.5764	1.7593		1.7574	2.5177	3.0674
H7	1.0838	2.1692	2.7642	3.5764	1.7593	1.7574		3.0674	2.5177
H8	2.1678	1.0840	2.0755	3.1083	2.4942	2.5177	3.0674		1.7469
H9	2.1678	1.0840	2.0755	3.1083	2.4942	3.0674	2.5177	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.295	C1	C2	H8	110.791
C1	C2	H9	110.791	C2	C1	H5	109.629
C2	C1	H6	110.920	C2	C1	H7	110.920
C2	C3	N4	179.463	C3	C2	H8	107.700
C3	C2	H9	107.700	H5	C1	H6	108.481
H5	C1	H7	108.481	H6	C1	H7	108.338
H8	C2	H9	107.361

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

using model chemistry: HF/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	-0.235
2	C	-0.148
3	C	0.101
4	N	-0.340
5	H	0.106
6	H	0.113
7	H	0.113
8	H	0.145
9	H	0.145

	x	y	z	Total
	2.384	3.464	0.000	4.205
CHELPG
AIM
ESP

	x	y	z
x	5.305	1.071	0.000
y	1.071	5.717	0.000
z	0.000	0.000	4.097

<r²>	87.635
(<r²>)^1/2	9.361

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

using model chemistry: HF/6-311G**

States and conformations

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