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	hartrees
Energy at 0K	-172.131610
Energy at 298.15K
HF Energy	-172.131610
Nuclear repulsion energy	103.066470

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'	3111	3008	16.92	70.19	0.70	0.82
2	A'	3042	2942	18.18	89.35	0.02	0.03
3	A'	3038	2937	4.11	190.97	0.03	0.06
4	A'	2352	2274	11.47	92.73	0.17	0.29
5	A'	1508	1458	5.82	2.81	0.71	0.83
6	A'	1477	1428	5.64	8.01	0.69	0.82
7	A'	1421	1374	1.27	0.54	0.43	0.60
8	A'	1348	1304	3.27	3.39	0.42	0.59
9	A'	1092	1056	3.59	4.33	0.11	0.19
10	A'	1011	977	0.29	5.45	0.37	0.54
11	A'	838	811	0.13	5.76	0.08	0.15
12	A'	551	532	0.82	1.56	0.15	0.27
13	A'	214	207	4.49	2.14	0.71	0.83
14	A"	3116	3013	15.71	25.30	0.75	0.86
15	A"	3068	2967	0.72	83.21	0.75	0.86
16	A"	1501	1451	7.73	5.19	0.75	0.86
17	A"	1289	1247	0.00	2.13	0.75	0.86
18	A"	1115	1078	0.33	0.08	0.75	0.86
19	A"	791	765	3.22	0.42	0.75	0.86
20	A"	392	379	0.49	1.49	0.75	0.86
21	A"	220	213	1.10	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.563	0.000
C2	0.000	0.808	0.000
C3	-0.771	-0.433	0.000
N4	-1.366	-1.417	0.000
H5	2.043	1.516	0.000
H6	1.820	0.002	0.882
H7	1.820	0.002	-0.882
H8	-0.295	1.388	0.877
H9	-0.295	1.388	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5355	2.4943	3.4965	1.0894	1.0888	1.0888	2.1744	2.1744
C2	1.5355		1.4607	2.6106	2.1626	2.1771	2.1771	1.0918	1.0918
C3	2.4943	1.4607		1.1499	3.4234	2.7712	2.7712	2.0762	2.0762
N4	3.4965	2.6106	1.1499		4.4975	3.5973	3.5973	3.1278	3.1278
H5	1.0894	2.1626	3.4234	4.4975		1.7668	1.7668	2.5005	2.5005
H6	1.0888	2.1771	2.7712	3.5973	1.7668		1.7641	2.5287	3.0801
H7	1.0888	2.1771	2.7712	3.5973	1.7668	1.7641		3.0801	2.5287
H8	2.1744	1.0918	2.0762	3.1278	2.5005	2.5287	3.0801		1.7530
H9	2.1744	1.0918	2.0762	3.1278	2.5005	3.0801	2.5287	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.686	C1	C2	H8	110.575
C1	C2	H9	110.575	C2	C1	H5	109.787
C2	C1	H6	110.965	C2	C1	H7	110.965
C2	C3	N4	179.305	C3	C2	H8	107.987
C3	C2	H9	107.987	H5	C1	H6	108.416
H5	C1	H7	108.416	H6	C1	H7	108.211
H8	C2	H9	106.805

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

using model chemistry: B3LYP/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	-0.514
2	C	-0.125
3	C	0.736
4	N	-0.946
5	H	0.151
6	H	0.169
7	H	0.169
8	H	0.180
9	H	0.180

	x	y	z	Total
	2.374	3.424	0.000	4.166
CHELPG
AIM
ESP

	x	y	z
x	6.602	1.202	0.000
y	1.202	6.788	0.000
z	0.000	0.000	5.049

<r²>	88.252
(<r²>)^1/2	9.394

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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