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	hartrees
Energy at 0K	-172.150637
Energy at 298.15K
HF Energy	-172.150637
Nuclear repulsion energy	102.974378

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'	3113	3113	19.16	71.67	0.71	0.83
2	A'	3042	3042	20.35	87.45	0.02	0.04
3	A'	3038	3038	5.01	206.59	0.03	0.06
4	A'	2326	2326	8.69	81.77	0.20	0.33
5	A'	1517	1517	4.55	3.78	0.73	0.84
6	A'	1481	1481	4.88	9.06	0.67	0.80
7	A'	1422	1422	0.87	0.54	0.41	0.58
8	A'	1344	1344	3.05	3.47	0.42	0.59
9	A'	1091	1091	3.29	4.19	0.12	0.21
10	A'	1010	1010	0.22	5.29	0.38	0.55
11	A'	836	836	0.10	5.78	0.09	0.16
12	A'	544	544	0.81	1.60	0.18	0.30
13	A'	208	208	4.01	2.23	0.73	0.84
14	A"	3120	3120	18.52	26.50	0.75	0.86
15	A"	3072	3072	1.03	86.86	0.75	0.86
16	A"	1509	1509	6.47	6.33	0.75	0.86
17	A"	1290	1290	0.01	2.55	0.75	0.86
18	A"	1114	1114	0.46	0.08	0.75	0.86
19	A"	783	783	2.79	0.35	0.75	0.86
20	A"	387	387	0.25	1.62	0.75	0.86
21	A"	218	218	0.99	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.562	0.000
C2	0.000	0.811	0.000
C3	-0.770	-0.432	0.000
N4	-1.365	-1.420	0.000
H5	2.043	1.516	0.000
H6	1.816	-0.001	0.883
H7	1.816	-0.001	-0.883
H8	-0.295	1.389	0.878
H9	-0.295	1.389	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5358	2.4925	3.4969	1.0902	1.0895	1.0895	2.1755	2.1755
C2	1.5358		1.4617	2.6153	2.1614	2.1760	2.1760	1.0924	1.0924
C3	2.4925	1.4617		1.1537	3.4218	2.7665	2.7665	2.0770	2.0770
N4	3.4969	2.6153	1.1537		4.4987	3.5936	3.5936	3.1323	3.1323
H5	1.0902	2.1614	3.4218	4.4987		1.7699	1.7699	2.5004	2.5004
H6	1.0895	2.1760	2.7665	3.5936	1.7699		1.7668	2.5268	3.0804
H7	1.0895	2.1760	2.7665	3.5936	1.7699	1.7668		3.0804	2.5268
H8	2.1755	1.0924	2.0770	3.1323	2.5004	2.5268	3.0804		1.7568
H9	2.1755	1.0924	2.0770	3.1323	2.5004	3.0804	2.5268	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.486	C1	C2	H8	110.601
C1	C2	H9	110.601	C2	C1	H5	109.616
C2	C1	H6	110.817	C2	C1	H7	110.817
C2	C3	N4	179.246	C3	C2	H8	107.950
C3	C2	H9	107.950	H5	C1	H6	108.583
H5	C1	H7	108.583	H6	C1	H7	108.363
H8	C2	H9	107.047

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

using model chemistry: TPSSh/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	-0.471
2	C	-0.289
3	C	0.018
4	N	-0.201
5	H	0.175
6	H	0.176
7	H	0.176
8	H	0.208
9	H	0.208

	x	y	z	Total
	2.337	3.358	0.000	4.092
CHELPG
AIM
ESP

	x	y	z
x	6.485	1.221	0.000
y	1.221	6.684	0.000
z	0.000	0.000	4.904

<r²>	88.070
(<r²>)^1/2	9.385

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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