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	hartrees
Energy at 0K	-171.016679
Energy at 298.15K
HF Energy	-171.016679
Nuclear repulsion energy	102.046962

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'	3090	3090	20.28	68.71	0.72	0.84
2	A'	3015	3015	19.46	78.82	0.02	0.03
3	A'	3007	3007	6.14	116.33	0.08	0.14
4	A'	2265	2265	2.63	46.54	0.30	0.46
5	A'	1541	1541	7.10	14.89	0.74	0.85
6	A'	1504	1504	8.41	20.67	0.69	0.82
7	A'	1435	1435	4.04	2.62	0.75	0.86
8	A'	1347	1347	1.05	9.82	0.68	0.81
9	A'	1100	1100	7.91	1.74	0.14	0.25
10	A'	978	978	0.13	6.37	0.39	0.56
11	A'	825	825	0.01	5.36	0.20	0.33
12	A'	584	584	2.02	2.09	0.33	0.49
13	A'	236	236	2.10	2.53	0.72	0.84
14	A"	3098	3098	19.93	25.65	0.75	0.86
15	A"	3042	3042	1.72	92.70	0.75	0.86
16	A"	1535	1535	8.79	23.31	0.75	0.86
17	A"	1315	1315	0.03	10.57	0.75	0.86
18	A"	1135	1135	1.00	0.15	0.75	0.86
19	A"	806	806	5.69	0.59	0.75	0.86
20	A"	445	445	0.18	3.24	0.75	0.86
21	A"	225	225	0.46	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.531	0.542	0.000
C2	0.000	0.824	0.000
C3	-0.777	-0.417	0.000
N4	-1.383	-1.422	0.000
H5	2.080	1.494	0.000
H6	1.811	-0.032	0.893
H7	1.811	-0.032	-0.893
H8	-0.273	1.415	0.889
H9	-0.273	1.415	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5570	2.4990	3.5143	1.0990	1.0981	1.0981	2.1931	2.1931
C2	1.5570		1.4639	2.6383	2.1849	2.1938	2.1938	1.1019	1.1019
C3	2.4990	1.4639		1.1745	3.4366	2.7649	2.7649	2.0974	2.0974
N4	3.5143	2.6383	1.1745		4.5273	3.5965	3.5965	3.1740	3.1740
H5	1.0990	2.1849	3.4366	4.5273		1.7886	1.7886	2.5167	2.5167
H6	1.0981	2.1938	2.7649	3.5965	1.7886		1.7863	2.5382	3.1013
H7	1.0981	2.1938	2.7649	3.5965	1.7886	1.7863		3.1013	2.5382
H8	2.1931	1.1019	2.0974	3.1740	2.5167	2.5382	3.1013		1.7778
H9	2.1931	1.1019	2.0974	3.1740	2.5167	3.1013	2.5382	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.596	C1	C2	H8	109.962
C1	C2	H9	109.962	C2	C1	H5	109.492
C2	C1	H6	110.237	C2	C1	H7	110.237
C2	C3	N4	179.020	C3	C2	H8	108.839
C3	C2	H9	108.839	H5	C1	H6	108.995
H5	C1	H7	108.995	H6	C1	H7	108.857
H8	C2	H9	107.544

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

using model chemistry: B97D3/3-21G*

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	-0.564
2	C	-0.485
3	C	0.371
4	N	-0.494
5	H	0.212
6	H	0.222
7	H	0.222
8	H	0.258
9	H	0.258

	x	y	z	Total
	2.131	2.998	0.000	3.678
CHELPG
AIM
ESP

	x	y	z
x	4.964	1.222	0.000
y	1.222	5.476	0.000
z	0.000	0.000	3.694

<r²>	88.698
(<r²>)^1/2	9.418

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

using model chemistry: B97D3/3-21G*

States and conformations

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