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	hartrees
Energy at 0K	-172.040635
Energy at 298.15K
HF Energy	-172.040635
Nuclear repulsion energy	102.828829

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'	3166	3034	15.47	68.41	0.70	0.82
2	A'	3080	2952	8.97	72.93	0.09	0.17
3	A'	3076	2948	13.83	228.16	0.00	0.01
4	A'	2375	2276	12.55	91.96	0.17	0.29
5	A'	1482	1420	5.62	2.94	0.73	0.84
6	A'	1449	1389	5.86	7.79	0.68	0.81
7	A'	1400	1341	1.80	0.81	0.41	0.58
8	A'	1334	1279	3.67	2.67	0.41	0.58
9	A'	1093	1047	3.32	6.38	0.13	0.23
10	A'	1040	996	0.76	2.71	0.53	0.69
11	A'	856	820	0.08	5.88	0.07	0.12
12	A'	548	525	0.85	1.46	0.16	0.27
13	A'	211	202	4.32	2.06	0.72	0.84
14	A"	3170	3038	14.55	24.59	0.75	0.86
15	A"	3125	2994	0.55	81.75	0.75	0.86
16	A"	1475	1413	7.86	5.17	0.75	0.86
17	A"	1277	1223	0.01	1.94	0.75	0.86
18	A"	1101	1055	0.47	0.11	0.75	0.86
19	A"	782	749	3.59	0.41	0.75	0.86
20	A"	390	373	0.33	1.32	0.75	0.86
21	A"	220	211	1.05	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.571	0.000
C2	0.000	0.809	0.000
C3	-0.767	-0.434	0.000
N4	-1.362	-1.429	0.000
H5	2.036	1.533	0.000
H6	1.819	0.008	0.888
H7	1.819	0.008	-0.888
H8	-0.301	1.390	0.882
H9	-0.301	1.390	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5296	2.4898	3.5004	1.0957	1.0954	1.0954	2.1754	2.1754
C2	1.5296		1.4612	2.6200	2.1605	2.1767	2.1767	1.0980	1.0980
C3	2.4898	1.4612		1.1589	3.4241	2.7693	2.7693	2.0790	2.0790
N4	3.5004	2.6200	1.1589		4.5074	3.6012	3.6012	3.1381	3.1381
H5	1.0957	2.1605	3.4241	4.5074		1.7779	1.7779	2.5021	2.5021
H6	1.0954	2.1767	2.7693	3.6012	1.7779		1.7754	2.5306	3.0881
H7	1.0954	2.1767	2.7693	3.6012	1.7779	1.7754		3.0881	2.5306
H8	2.1754	1.0980	2.0790	3.1381	2.5021	2.5306	3.0881		1.7642
H9	2.1754	1.0980	2.0790	3.1381	2.5021	3.0881	2.5306	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.692	C1	C2	H8	110.696
C1	C2	H9	110.696	C2	C1	H5	109.652
C2	C1	H6	110.957	C2	C1	H7	110.957
C2	C3	N4	179.236	C3	C2	H8	107.812
C3	C2	H9	107.812	H5	C1	H6	108.464
H5	C1	H7	108.464	H6	C1	H7	108.270
H8	C2	H9	106.900

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.420
2	C	0.400
3	C	-0.041
4	N	-0.323
5	H	-0.116
6	H	-0.095
7	H	-0.095
8	H	-0.075
9	H	-0.075

	x	y	z	Total
	2.368	3.441	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	6.616	1.203	0.000
y	1.203	6.850	0.000
z	0.000	0.000	5.086

<r²>	88.282
(<r²>)^1/2	9.396

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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