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	hartrees
Energy at 0K	-172.134907
Energy at 298.15K
HF Energy	-172.134907
Nuclear repulsion energy	102.930679

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'	3112	3112	19.76	71.46	0.70	0.83
2	A'	3041	3041	20.11	94.00	0.02	0.04
3	A'	3037	3037	4.86	194.11	0.03	0.06
4	A'	2325	2325	9.89	92.57	0.17	0.29
5	A'	1516	1516	4.75	3.06	0.72	0.84
6	A'	1480	1480	5.18	8.06	0.69	0.82
7	A'	1421	1421	0.92	0.60	0.41	0.58
8	A'	1342	1342	3.26	3.47	0.42	0.59
9	A'	1090	1090	3.35	4.89	0.11	0.19
10	A'	1010	1010	0.22	5.26	0.38	0.55
11	A'	836	836	0.10	6.15	0.07	0.14
12	A'	544	544	0.80	1.55	0.15	0.26
13	A'	209	209	4.09	2.12	0.71	0.83
14	A"	3119	3119	18.85	25.23	0.75	0.86
15	A"	3071	3071	0.99	84.91	0.75	0.86
16	A"	1509	1509	6.87	5.30	0.75	0.86
17	A"	1288	1288	0.01	2.17	0.75	0.86
18	A"	1111	1111	0.46	0.10	0.75	0.86
19	A"	781	781	2.59	0.42	0.75	0.86
20	A"	389	389	0.27	1.44	0.75	0.86
21	A"	219	219	1.01	0.36	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	-1.366	-1.420	0.000
H5	2.044	1.517	0.000
H6	1.817	-0.001	0.884
H7	1.817	-0.001	-0.884
H8	-0.295	1.390	0.879
H9	-0.295	1.390	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5366	2.4930	3.4982	1.0908	1.0901	1.0901	2.1768	2.1768
C2	1.5366		1.4618	2.6162	2.1624	2.1773	2.1773	1.0930	1.0930
C3	2.4930	1.4618		1.1545	3.4227	2.7675	2.7675	2.0773	2.0773
N4	3.4982	2.6162	1.1545		4.5005	3.5954	3.5954	3.1330	3.1330
H5	1.0908	2.1624	3.4227	4.5005		1.7707	1.7707	2.5019	2.5019
H6	1.0901	2.1773	2.7675	3.5954	1.7707		1.7679	2.5285	3.0823
H7	1.0901	2.1773	2.7675	3.5954	1.7707	1.7679		3.0823	2.5285
H8	2.1768	1.0930	2.0773	3.1330	2.5019	2.5285	3.0823		1.7579
H9	2.1768	1.0930	2.0773	3.1330	2.5019	3.0823	2.5285	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.473	C1	C2	H8	110.621
C1	C2	H9	110.621	C2	C1	H5	109.607
C2	C1	H6	110.832	C2	C1	H7	110.832
C2	C3	N4	179.281	C3	C2	H8	107.930
C3	C2	H9	107.930	H5	C1	H6	108.569
H5	C1	H7	108.569	H6	C1	H7	108.368
H8	C2	H9	107.059

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.344
2	C	0.041
3	C	0.823
4	N	-1.086
5	H	0.093
6	H	0.117
7	H	0.117
8	H	0.120
9	H	0.120

	x	y	z	Total
	2.367	3.400	0.000	4.143
CHELPG
AIM
ESP

	x	y	z
x	6.657	1.230	0.000
y	1.230	6.837	0.000
z	0.000	0.000	5.062

<r²>	88.180
(<r²>)^1/2	9.390

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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