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	hartrees
Energy at 0K	-171.061266
Energy at 298.15K
HF Energy	-171.061266
Nuclear repulsion energy	102.591340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3023	13.91
2	A'	3073	2948	15.22
3	A'	3069	2944	2.77
4	A'	2352	2257	3.81
5	A'	1561	1498	9.20
6	A'	1526	1464	11.00
7	A'	1461	1401	7.38
8	A'	1376	1320	1.71
9	A'	1123	1078	9.68
10	A'	1019	977	0.30
11	A'	851	817	0.01
12	A'	599	575	2.13
13	A'	243	233	2.34
14	A"	3158	3030	12.55
15	A"	3106	2980	0.43
16	A"	1557	1494	10.87
17	A"	1339	1284	0.06
18	A"	1157	1110	1.06
19	A"	820	787	7.10
20	A"	459	441	0.15
21	A"	228	219	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.543	0.000
C2	0.000	0.817	0.000
C3	-0.772	-0.419	0.000
N4	-1.377	-1.415	0.000
H5	2.067	1.494	0.000
H6	1.809	-0.026	0.889
H7	1.809	-0.026	-0.889
H8	-0.276	1.406	0.885
H9	-0.276	1.406	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5470	2.4880	3.4986	1.0951	1.0944	1.0944	2.1823	2.1823
C2	1.5470		1.4573	2.6223	2.1749	2.1850	2.1850	1.0981	1.0981
C3	2.4880	1.4573		1.1651	3.4229	2.7576	2.7576	2.0875	2.0875
N4	3.4986	2.6223	1.1651		4.5075	3.5869	3.5869	3.1540	3.1540
H5	1.0951	2.1749	3.4229	4.5075		1.7799	1.7799	2.5064	2.5064
H6	1.0944	2.1850	2.7576	3.5869	1.7799		1.7789	2.5294	3.0897
H7	1.0944	2.1850	2.7576	3.5869	1.7799	1.7789		3.0897	2.5294
H8	2.1823	1.0981	2.0875	3.1540	2.5064	2.5294	3.0897		1.7700
H9	2.1823	1.0981	2.0875	3.1540	2.5064	3.0897	2.5294	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.785	C1	C2	H8	110.025
C1	C2	H9	110.025	C2	C1	H5	109.617
C2	C1	H6	110.453	C2	C1	H7	110.453
C2	C3	N4	179.307	C3	C2	H8	108.741
C3	C2	H9	108.741	H5	C1	H6	108.773
H5	C1	H7	108.773	H6	C1	H7	108.730
H8	C2	H9	107.408

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

using model chemistry: B3PW91/3-21G*

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	-0.606
2	C	-0.518
3	C	0.366
4	N	-0.494
5	H	0.227
6	H	0.237
7	H	0.237
8	H	0.276
9	H	0.276

	x	y	z	Total
	2.167	3.066	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	4.822	1.159	0.000
y	1.159	5.342	0.000
z	0.000	0.000	3.648

<r²>	88.040
(<r²>)^1/2	9.383

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

using model chemistry: B3PW91/3-21G*

States and conformations

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