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	hartrees
Energy at 0K	-172.033165
Energy at 298.15K
HF Energy	-172.033165
Nuclear repulsion energy	103.192982

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'	3165	3165	12.27	72.24	0.69	0.82
2	A'	3091	3091	6.50	60.91	0.13	0.23
3	A'	3083	3083	10.86	173.52	0.01	0.02
4	A'	2425	2425	8.79	60.65	0.25	0.40
5	A'	1512	1512	7.30	6.03	0.74	0.85
6	A'	1481	1481	6.19	11.58	0.74	0.85
7	A'	1421	1421	2.64	1.76	0.22	0.36
8	A'	1356	1356	2.90	2.62	0.56	0.72
9	A'	1102	1102	4.72	3.56	0.15	0.26
10	A'	1035	1035	1.02	5.40	0.46	0.63
11	A'	856	856	0.21	5.12	0.13	0.23
12	A'	561	561	0.99	1.99	0.36	0.53
13	A'	215	215	4.01	2.95	0.73	0.84
14	A"	3167	3167	11.56	23.17	0.75	0.86
15	A"	3129	3129	0.17	91.66	0.75	0.86
16	A"	1504	1504	9.34	10.48	0.75	0.86
17	A"	1295	1295	0.03	4.88	0.75	0.86
18	A"	1120	1120	0.47	0.04	0.75	0.86
19	A"	793	793	4.18	0.38	0.75	0.86
20	A"	404	404	0.20	3.14	0.75	0.86
21	A"	223	223	0.81	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.552	0.000
C2	0.000	0.817	0.000
C3	-0.771	-0.427	0.000
N4	-1.357	-1.415	0.000
H5	2.052	1.497	0.000
H6	1.800	-0.016	0.884
H7	1.800	-0.016	-0.884
H8	-0.293	1.395	0.879
H9	-0.293	1.395	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5327	2.4818	3.4760	1.0900	1.0899	1.0899	2.1755	2.1755
C2	1.5327		1.4638	2.6119	2.1614	2.1719	2.1719	1.0919	1.0919
C3	2.4818	1.4638		1.1482	3.4163	2.7499	2.7499	2.0786	2.0786
N4	3.4760	2.6119	1.1482		4.4830	3.5643	3.5643	3.1302	3.1302
H5	1.0900	2.1614	3.4163	4.4830		1.7706	1.7706	2.5061	2.5061
H6	1.0899	2.1719	2.7499	3.5643	1.7706		1.7672	2.5246	3.0791
H7	1.0899	2.1719	2.7499	3.5643	1.7706	1.7672		3.0791	2.5246
H8	2.1755	1.0919	2.0786	3.1302	2.5061	2.5246	3.0791		1.7583
H9	2.1755	1.0919	2.0786	3.1302	2.5061	3.0791	2.5246	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.811	C1	C2	H8	110.846
C1	C2	H9	110.846	C2	C1	H5	109.845
C2	C1	H6	110.677	C2	C1	H7	110.677
C2	C3	N4	178.887	C3	C2	H8	107.958
C3	C2	H9	107.958	H5	C1	H6	108.627
H5	C1	H7	108.627	H6	C1	H7	108.328
H8	C2	H9	107.243

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

using model chemistry: M06-2X/6-311G**

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	-0.378
2	C	-0.295
3	C	0.097
4	N	-0.275
5	H	0.151
6	H	0.159
7	H	0.159
8	H	0.191
9	H	0.191

	x	y	z	Total
	2.264	3.286	0.000	3.991
CHELPG
AIM
ESP

	x	y	z
x	5.580	1.157	0.000
y	1.157	5.975	0.000
z	0.000	0.000	4.206

<r²>	87.557
(<r²>)^1/2	9.357

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

using model chemistry: M06-2X/6-311G**

States and conformations

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