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	hartrees
Energy at 0K	-172.053863
Energy at 298.15K
HF Energy	-172.053863
Nuclear repulsion energy	103.383117

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'	3162	3022	10.81	62.96	0.68	0.81
2	A'	3090	2953	5.71	60.90	0.11	0.19
3	A'	3083	2946	9.68	224.74	0.00	0.01
4	A'	2418	2311	12.30	86.71	0.15	0.26
5	A'	1510	1443	5.51	2.58	0.73	0.85
6	A'	1478	1413	5.46	7.62	0.70	0.83
7	A'	1419	1356	1.53	0.56	0.38	0.55
8	A'	1353	1293	3.41	2.47	0.42	0.59
9	A'	1101	1052	3.99	5.56	0.10	0.19
10	A'	1033	987	0.62	4.20	0.44	0.61
11	A'	854	816	0.22	6.40	0.07	0.12
12	A'	559	534	0.82	1.36	0.16	0.28
13	A'	212	203	4.76	2.00	0.70	0.83
14	A"	3163	3023	9.76	18.77	0.75	0.86
15	A"	3126	2987	0.02	77.25	0.75	0.86
16	A"	1502	1436	7.70	4.97	0.75	0.86
17	A"	1293	1236	0.00	2.01	0.75	0.86
18	A"	1120	1070	0.38	0.06	0.75	0.86
19	A"	791	756	3.59	0.38	0.75	0.86
20	A"	400	382	0.61	1.31	0.75	0.86
21	A"	219	210	1.12	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.551	0.000
C2	0.000	0.816	0.000
C3	-0.770	-0.427	0.000
N4	-1.353	-1.413	0.000
H5	2.047	1.495	0.000
H6	1.797	-0.016	0.882
H7	1.797	-0.016	-0.882
H8	-0.293	1.392	0.877
H9	-0.293	1.392	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5295	2.4776	3.4693	1.0878	1.0877	1.0877	2.1714	2.1714
C2	1.5295		1.4620	2.6078	2.1566	2.1674	2.1674	1.0898	1.0898
C3	2.4776	1.4620		1.1460	3.4101	2.7448	2.7448	2.0750	2.0750
N4	3.4693	2.6078	1.1460		4.4743	3.5569	3.5569	3.1247	3.1247
H5	1.0878	2.1566	3.4101	4.4743		1.7674	1.7674	2.5012	2.5012
H6	1.0877	2.1674	2.7448	3.5569	1.7674		1.7632	2.5200	3.0731
H7	1.0877	2.1674	2.7448	3.5569	1.7674	1.7632		3.0731	2.5200
H8	2.1714	1.0898	2.0750	3.1247	2.5012	2.5200	3.0731		1.7547
H9	2.1714	1.0898	2.0750	3.1247	2.5012	3.0731	2.5200	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.812	C1	C2	H8	110.884
C1	C2	H9	110.884	C2	C1	H5	109.820
C2	C1	H6	110.680	C2	C1	H7	110.680
C2	C3	N4	178.808	C3	C2	H8	107.922
C3	C2	H9	107.922	H5	C1	H6	108.656
H5	C1	H7	108.656	H6	C1	H7	108.288
H8	C2	H9	107.235

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.845
2	C	-0.227
3	C	0.360
4	N	-0.578
5	H	0.211
6	H	0.277
7	H	0.277
8	H	0.262
9	H	0.262

	x	y	z	Total
	2.363	3.426	0.000	4.162
CHELPG
AIM
ESP

	x	y	z
x	6.520	1.119	0.000
y	1.119	6.687	0.000
z	0.000	0.000	5.032

<r²>	87.415
(<r²>)^1/2	9.350

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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