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	hartrees
Energy at 0K	-172.030770
Energy at 298.15K
HF Energy	-172.030770
Nuclear repulsion energy	102.769698

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'	3072	3072	20.09	75.33	0.70	0.83
2	A'	2998	2998	21.96	115.54	0.01	0.02
3	A'	2987	2987	7.14	187.94	0.04	0.07
4	A'	2278	2278	8.11	88.21	0.20	0.34
5	A'	1479	1479	4.81	3.84	0.73	0.84
6	A'	1443	1443	5.06	9.63	0.64	0.78
7	A'	1388	1388	1.01	0.54	0.47	0.64
8	A'	1317	1317	2.73	3.80	0.44	0.61
9	A'	1070	1070	3.26	3.86	0.12	0.22
10	A'	991	991	0.14	5.21	0.37	0.54
11	A'	826	826	0.02	5.65	0.09	0.16
12	A'	538	538	0.72	1.64	0.15	0.26
13	A'	205	205	3.81	2.30	0.73	0.84
14	A"	3076	3076	19.55	30.21	0.75	0.86
15	A"	3020	3020	1.83	87.99	0.75	0.86
16	A"	1470	1470	6.69	6.40	0.75	0.86
17	A"	1264	1264	0.00	2.51	0.75	0.86
18	A"	1091	1091	0.43	0.12	0.75	0.86
19	A"	777	777	3.17	0.36	0.75	0.86
20	A"	378	378	0.20	1.52	0.75	0.86
21	A"	214	214	0.95	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.559	0.000
C2	0.000	0.812	0.000
C3	-0.774	-0.427	0.000
N4	-1.367	-1.422	0.000
H5	2.051	1.513	0.000
H6	1.817	-0.007	0.885
H7	1.817	-0.007	-0.885
H8	-0.292	1.397	0.879
H9	-0.292	1.397	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5391	2.4951	3.4998	1.0928	1.0923	1.0923	2.1801	2.1801
C2	1.5391		1.4608	2.6190	2.1677	2.1807	2.1807	1.0959	1.0959
C3	2.4951	1.4608		1.1584	3.4270	2.7698	2.7698	2.0815	2.0815
N4	3.4998	2.6190	1.1584		4.5053	3.5949	3.5949	3.1426	3.1426
H5	1.0928	2.1677	3.4270	4.5053		1.7744	1.7744	2.5056	2.5056
H6	1.0923	2.1807	2.7698	3.5949	1.7744		1.7702	2.5338	3.0876
H7	1.0923	2.1807	2.7698	3.5949	1.7744	1.7702		3.0876	2.5338
H8	2.1801	1.0959	2.0815	3.1426	2.5056	2.5338	3.0876		1.7588
H9	2.1801	1.0959	2.0815	3.1426	2.5056	3.0876	2.5338	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.524	C1	C2	H8	110.532
C1	C2	H9	110.532	C2	C1	H5	109.734
C2	C1	H6	110.796	C2	C1	H7	110.796
C2	C3	N4	178.816	C3	C2	H8	108.156
C3	C2	H9	108.156	H5	C1	H6	108.596
H5	C1	H7	108.596	H6	C1	H7	108.259
H8	C2	H9	106.727

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

using model chemistry: B97D3/cc-pVQZ

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	-0.301
2	C	-0.122
3	C	-0.018
4	N	-0.197
5	H	0.113
6	H	0.119
7	H	0.119
8	H	0.143
9	H	0.143

	x	y	z	Total
	2.316	3.334	0.000	4.060
CHELPG
AIM
ESP

	x	y	z
x	6.639	1.262	0.000
y	1.262	6.857	0.000
z	0.000	0.000	5.006

<r²>	88.319
(<r²>)^1/2	9.398

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

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