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	hartrees
Energy at 0K	-172.028233
Energy at 298.15K
HF Energy	-172.028233
Nuclear repulsion energy	103.188819

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'	3171	3171	15.53	72.43	0.70	0.82
2	A'	3099	3099	8.32	60.53	0.14	0.24
3	A'	3092	3092	12.99	159.64	0.01	0.02
4	A'	2426	2426	8.24	60.29	0.25	0.40
5	A'	1527	1527	7.94	6.66	0.74	0.85
6	A'	1495	1495	6.21	12.48	0.74	0.85
7	A'	1433	1433	3.14	2.18	0.23	0.37
8	A'	1365	1365	2.82	3.20	0.57	0.73
9	A'	1108	1108	5.17	3.46	0.15	0.26
10	A'	1037	1037	1.19	5.56	0.48	0.65
11	A'	857	857	0.31	5.03	0.14	0.25
12	A'	562	562	0.98	2.06	0.36	0.53
13	A'	215	215	4.05	2.95	0.73	0.84
14	A"	3174	3174	15.02	23.33	0.75	0.86
15	A"	3136	3136	0.43	92.59	0.75	0.86
16	A"	1520	1520	10.01	11.79	0.75	0.86
17	A"	1307	1307	0.04	5.58	0.75	0.86
18	A"	1129	1129	0.34	0.04	0.75	0.86
19	A"	796	796	4.20	0.38	0.75	0.86
20	A"	404	404	0.21	3.18	0.75	0.86
21	A"	225	225	0.82	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.551	0.000
C2	0.000	0.817	0.000
C3	-0.771	-0.427	0.000
N4	-1.357	-1.415	0.000
H5	2.053	1.496	0.000
H6	1.802	-0.016	0.883
H7	1.802	-0.016	-0.883
H8	-0.292	1.397	0.878
H9	-0.292	1.397	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5321	2.4813	3.4753	1.0902	1.0899	1.0899	2.1750	2.1750
C2	1.5321		1.4641	2.6122	2.1624	2.1733	2.1733	1.0921	1.0921
C3	2.4813	1.4641		1.1482	3.4170	2.7519	2.7519	2.0804	2.0804
N4	3.4753	2.6122	1.1482		4.4833	3.5660	3.5660	3.1323	3.1323
H5	1.0902	2.1624	3.4170	4.4833		1.7689	1.7689	2.5064	2.5064
H6	1.0899	2.1733	2.7519	3.5660	1.7689		1.7659	2.5270	3.0801
H7	1.0899	2.1733	2.7519	3.5660	1.7689	1.7659		3.0801	2.5270
H8	2.1750	1.0921	2.0804	3.1323	2.5064	2.5270	3.0801		1.7562
H9	2.1750	1.0921	2.0804	3.1323	2.5064	3.0801	2.5270	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.796	C1	C2	H8	110.845
C1	C2	H9	110.845	C2	C1	H5	109.955
C2	C1	H6	110.835	C2	C1	H7	110.835
C2	C3	N4	178.865	C3	C2	H8	108.071
C3	C2	H9	108.071	H5	C1	H6	108.465
H5	C1	H7	108.465	H6	C1	H7	108.210
H8	C2	H9	107.033

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	-0.665
2	C	-0.514
3	C	0.156
4	N	-0.275
5	H	0.243
6	H	0.249
7	H	0.249
8	H	0.279
9	H	0.279

	x	y	z	Total
	2.241	3.277	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	5.498	1.145	0.000
y	1.145	5.924	0.000
z	0.000	0.000	4.162

<r²>	87.608
(<r²>)^1/2	9.360

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)