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	hartrees
Energy at 0K	-172.088675
Energy at 298.15K	-172.093674
HF Energy	-172.088675
Nuclear repulsion energy	102.453629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3026	21.52
2	A'	3064	2949	24.79
3	A'	3063	2948	6.46
4	A'	2329	2242	10.59
5	A'	1525	1468	5.49
6	A'	1489	1433	4.96
7	A'	1430	1376	1.07
8	A'	1348	1297	3.38
9	A'	1094	1053	3.98
10	A'	1016	978	0.33
11	A'	838	807	0.17
12	A'	540	520	1.22
13	A'	207	199	3.67
14	A"	3151	3033	20.35
15	A"	3103	2986	1.51
16	A"	1518	1461	7.60
17	A"	1291	1243	0.01
18	A"	1115	1073	0.52
19	A"	786	756	2.72
20	A"	386	372	0.05
21	A"	218	209	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.567	0.000
C2	0.000	0.812	0.000
C3	-0.781	-0.426	0.000
N4	-1.366	-1.434	0.000
H5	2.055	1.521	0.000
H6	1.832	0.004	0.884
H7	1.832	0.004	-0.884
H8	-0.297	1.398	0.878
H9	-0.297	1.398	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5399	2.5064	3.5120	1.0937	1.0932	1.0932	2.1829	2.1829
C2	1.5399		1.4639	2.6289	2.1739	2.1883	2.1883	1.0968	1.0968
C3	2.5064	1.4639		1.1655	3.4401	2.7914	2.7914	2.0817	2.0817
N4	3.5120	2.6289	1.1655		4.5206	3.6157	3.6157	3.1522	3.1522
H5	1.0937	2.1739	3.4401	4.5206		1.7699	1.7699	2.5137	2.5137
H6	1.0932	2.1883	2.7914	3.6157	1.7699		1.7676	2.5447	3.0951
H7	1.0932	2.1883	2.7914	3.6157	1.7699	1.7676		3.0951	2.5447
H8	2.1829	1.0968	2.0817	3.1522	2.5137	2.5447	3.0951		1.7560
H9	2.1829	1.0968	2.0817	3.1522	2.5137	3.0951	2.5447	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.089	C1	C2	H8	110.644
C1	C2	H9	110.644	C2	C1	H5	110.117
C2	C1	H6	111.292	C2	C1	H7	111.292
C2	C3	N4	177.870	C3	C2	H8	107.910
C3	C2	H9	107.910	H5	C1	H6	108.059
H5	C1	H7	108.059	H6	C1	H7	107.897
H8	C2	H9	106.364

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

using model chemistry: TPSSh/6-31+G**

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	-0.481
2	C	-0.192
3	C	0.197
4	N	-0.446
5	H	0.169
6	H	0.177
7	H	0.177
8	H	0.200
9	H	0.200

	x	y	z	Total
	2.359	3.425	0.000	4.159
CHELPG
AIM
ESP

	x	y	z
x	6.044	1.349	0.000
y	1.349	6.594	0.000
z	0.000	0.000	4.550

<r²>	88.927
(<r²>)^1/2	9.430

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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