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	hartrees
Energy at 0K	-28.964496
Energy at 298.15K
HF Energy	-28.964496
Nuclear repulsion energy	55.420083

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'	3314	2987	71.29	78.38	0.70	0.83
2	A'	3263	2942	18.38	171.79	0.07	0.14
3	A'	3226	2908	45.98	134.40	0.02	0.04
4	A'	2502	2255	16.06	56.15	0.17	0.30
5	A'	1640	1478	9.79	6.64	0.75	0.86
6	A'	1628	1467	7.06	23.75	0.75	0.85
7	A'	1567	1412	1.80	3.67	0.08	0.15
8	A'	1490	1343	4.22	3.88	0.68	0.81
9	A'	1205	1086	8.29	6.73	0.31	0.47
10	A'	1098	989	4.53	14.15	0.47	0.64
11	A'	886	799	6.48	10.71	0.17	0.29
12	A'	588	530	2.70	3.30	0.42	0.59
13	A'	237	213	4.31	4.12	0.73	0.84
14	A"	3333	3004	76.54	4.34	0.75	0.86
15	A"	3309	2983	5.47	128.52	0.75	0.86
16	A"	1633	1472	9.68	19.93	0.75	0.86
17	A"	1405	1266	0.57	15.84	0.75	0.86
18	A"	1234	1112	1.61	0.16	0.75	0.86
19	A"	867	782	3.16	0.19	0.75	0.86
20	A"	426	384	0.04	5.43	0.75	0.86
21	A"	232	209	1.02	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.573	0.000
C2	0.000	0.828	0.000
C3	-0.777	-0.444	0.000
N4	-1.376	-1.441	0.000
H5	2.056	1.525	0.000
H6	1.829	0.011	0.882
H7	1.829	0.011	-0.882
H8	-0.291	1.400	0.877
H9	-0.291	1.400	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5489	2.5196	3.5333	1.0887	1.0881	1.0881	2.1825	2.1825
C2	1.5489		1.4913	2.6534	2.1704	2.1887	2.1887	1.0870	1.0870
C3	2.5196	1.4913		1.1621	3.4502	2.7890	2.7890	2.0994	2.0994
N4	3.5333	2.6534	1.1621		4.5353	3.6272	3.6272	3.1644	3.1644
H5	1.0887	2.1704	3.4502	4.5353		1.7665	1.7665	2.5087	2.5087
H6	1.0881	2.1887	2.7890	3.6272	1.7665		1.7641	2.5346	3.0854
H7	1.0881	2.1887	2.7890	3.6272	1.7665	1.7641		3.0854	2.5346
H8	2.1825	1.0870	2.0994	3.1644	2.5087	2.5346	3.0854		1.7548
H9	2.1825	1.0870	2.0994	3.1644	2.5087	3.0854	2.5346	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.927	C1	C2	H8	110.561
C1	C2	H9	110.561	C2	C1	H5	109.508
C2	C1	H6	110.984	C2	C1	H7	110.984
C2	C3	N4	179.578	C3	C2	H8	108.000
C3	C2	H9	108.000	H5	C1	H6	108.491
H5	C1	H7	108.491	H6	C1	H7	108.310
H8	C2	H9	107.640

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

using model chemistry: HF/CEP-31G

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	-0.345
2	C	-0.032
3	C	-0.607
4	N	0.338
5	H	0.138
6	H	0.125
7	H	0.125
8	H	0.130
9	H	0.130

	x	y	z	Total
	2.511	3.679	0.000	4.454
CHELPG
AIM
ESP

	x	y	z
x	5.022	1.121	0.000
y	1.121	5.496	0.000
z	0.000	0.000	3.738

<r²>	73.729
(<r²>)^1/2	8.587

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

using model chemistry: HF/CEP-31G

States and conformations

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