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	hartrees
Energy at 0K	-171.942376
Energy at 298.15K
HF Energy	-171.729332
Nuclear repulsion energy	102.798093

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'	3153	3153	22.88	75.94	0.71	0.83
2	A'	3082	3082	10.13	89.93	0.10	0.19
3	A'	3077	3077	18.76	138.87	0.01	0.02
4	A'	2296	2296	1.94	55.46	0.25	0.40
5	A'	1539	1539	7.58	6.66	0.74	0.85
6	A'	1510	1510	5.59	13.95	0.73	0.85
7	A'	1447	1447	2.53	1.96	0.29	0.45
8	A'	1375	1375	2.70	3.91	0.55	0.71
9	A'	1111	1111	4.38	3.08	0.15	0.26
10	A'	1031	1031	0.69	5.82	0.46	0.63
11	A'	848	848	0.28	4.95	0.15	0.25
12	A'	550	550	0.90	1.93	0.32	0.49
13	A'	214	214	3.85	2.81	0.73	0.84
14	A"	3160	3160	23.05	26.67	0.75	0.86
15	A"	3118	3118	1.64	98.85	0.75	0.86
16	A"	1533	1533	9.19	12.43	0.75	0.86
17	A"	1316	1316	0.02	5.81	0.75	0.86
18	A"	1138	1138	0.31	0.07	0.75	0.86
19	A"	802	802	3.47	0.35	0.75	0.86
20	A"	392	392	0.18	2.92	0.75	0.86
21	A"	228	228	0.84	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.565	0.000
C2	0.000	0.813	0.000
C3	-0.770	-0.432	0.000
N4	-1.366	-1.427	0.000
H5	2.047	1.517	0.000
H6	1.818	0.002	0.883
H7	1.818	0.002	-0.883
H8	-0.294	1.395	0.877
H9	-0.294	1.395	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5344	2.4918	3.5019	1.0907	1.0900	1.0900	2.1741	2.1741
C2	1.5344		1.4638	2.6238	2.1645	2.1772	2.1772	1.0925	1.0925
C3	2.4918	1.4638		1.1601	3.4250	2.7678	2.7678	2.0815	2.0815
N4	3.5019	2.6238	1.1601		4.5071	3.5996	3.5996	3.1435	3.1435
H5	1.0907	2.1645	3.4250	4.5071		1.7679	1.7679	2.5027	2.5027
H6	1.0900	2.1772	2.7678	3.5996	1.7679		1.7656	2.5293	3.0812
H7	1.0900	2.1772	2.7678	3.5996	1.7679	1.7656		3.0812	2.5293
H8	2.1741	1.0925	2.0815	3.1435	2.5027	2.5293	3.0812		1.7537
H9	2.1741	1.0925	2.0815	3.1435	2.5027	3.0812	2.5293	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.409	C1	C2	H8	110.584
C1	C2	H9	110.584	C2	C1	H5	109.933
C2	C1	H6	110.988	C2	C1	H7	110.988
C2	C3	N4	179.220	C3	C2	H8	108.148
C3	C2	H9	108.148	H5	C1	H6	108.333
H5	C1	H7	108.333	H6	C1	H7	108.176
H8	C2	H9	106.758

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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