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	hartrees
Energy at 0K	-171.960796
Energy at 298.15K
HF Energy	-171.960796
Nuclear repulsion energy	102.229669

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'	3098	3098	22.09	78.72	0.72	0.84
2	A'	3015	3015	23.39	89.36	0.01	0.03
3	A'	3002	3002	9.09	141.20	0.06	0.11
4	A'	2292	2292	7.07	64.00	0.29	0.45
5	A'	1492	1492	4.29	11.18	0.74	0.85
6	A'	1454	1454	3.88	18.83	0.69	0.82
7	A'	1398	1398	0.61	2.77	0.71	0.83
8	A'	1322	1322	3.37	7.09	0.62	0.77
9	A'	1072	1072	4.13	2.72	0.13	0.23
10	A'	997	997	0.10	5.31	0.46	0.63
11	A'	830	830	0.02	5.06	0.17	0.30
12	A'	536	536	0.93	1.83	0.36	0.53
13	A'	205	205	3.67	2.96	0.73	0.84
14	A"	3104	3104	21.82	34.76	0.75	0.86
15	A"	3042	3042	3.84	94.82	0.75	0.86
16	A"	1483	1483	5.90	19.16	0.75	0.86
17	A"	1265	1265	0.02	8.22	0.75	0.86
18	A"	1092	1092	0.32	0.20	0.75	0.86
19	A"	779	779	4.11	0.37	0.75	0.86
20	A"	383	383	0.18	3.25	0.75	0.86
21	A"	219	219	0.95	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.566	0.000
C2	0.000	0.816	0.000
C3	-0.774	-0.430	0.000
N4	-1.373	-1.435	0.000
H5	2.055	1.525	0.000
H6	1.824	-0.001	0.888
H7	1.824	-0.001	-0.888
H8	-0.294	1.404	0.882
H9	-0.294	1.404	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5430	2.5034	3.5200	1.0968	1.0962	1.0962	2.1864	2.1864
C2	1.5430		1.4671	2.6372	2.1740	2.1873	2.1873	1.1001	1.1001
C3	2.5034	1.4671		1.1702	3.4390	2.7792	2.7792	2.0909	2.0909
N4	3.5200	2.6372	1.1702		4.5294	3.6150	3.6150	3.1629	3.1629
H5	1.0968	2.1740	3.4390	4.5294		1.7806	1.7806	2.5124	2.5124
H6	1.0962	2.1873	2.7792	3.6150	1.7806		1.7770	2.5414	3.0975
H7	1.0962	2.1873	2.7792	3.6150	1.7806	1.7770		3.0975	2.5414
H8	2.1864	1.1001	2.0909	3.1629	2.5124	2.5414	3.0975		1.7647
H9	2.1864	1.1001	2.0909	3.1629	2.5124	3.0975	2.5414	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.514	C1	C2	H8	110.502
C1	C2	H9	110.502	C2	C1	H5	109.726
C2	C1	H6	110.804	C2	C1	H7	110.804
C2	C3	N4	178.937	C3	C2	H8	108.224
C3	C2	H9	108.224	H5	C1	H6	108.576
H5	C1	H7	108.576	H6	C1	H7	108.289
H8	C2	H9	106.662

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

using model chemistry: B97D3/6-31G**

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	-0.338
2	C	-0.268
3	C	0.337
4	N	-0.464
5	H	0.127
6	H	0.140
7	H	0.140
8	H	0.163
9	H	0.163

	x	y	z	Total
	2.217	3.195	0.000	3.889
CHELPG
AIM
ESP

	x	y	z
x	5.455	1.315	0.000
y	1.315	6.014	0.000
z	0.000	0.000	4.078

<r²>	88.676
(<r²>)^1/2	9.417

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

using model chemistry: B97D3/6-31G**

States and conformations

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