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	hartrees
Energy at 0K	-171.506778
Energy at 298.15K
HF Energy	-170.997090
Nuclear repulsion energy	103.234378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2998	22.15
2	A'	3165	2940	7.07
3	A'	3146	2923	18.75
4	A'	2468	2293	4.68
5	A'	1576	1464	8.32
6	A'	1555	1445	4.89
7	A'	1495	1389	2.90
8	A'	1425	1324	3.18
9	A'	1149	1067	4.69
10	A'	1067	992	1.71
11	A'	874	812	1.07
12	A'	574	533	0.91
13	A'	224	208	4.58
14	A"	3234	3005	22.53
15	A"	3205	2978	0.35
16	A"	1570	1459	9.21
17	A"	1355	1259	0.00
18	A"	1175	1092	0.37
19	A"	822	764	3.38
20	A"	412	382	0.43
21	A"	233	216	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.562	0.000
C2	0.000	0.814	0.000
C3	-0.769	-0.436	0.000
N4	-1.358	-1.419	0.000
H5	2.042	1.510	0.000
H6	1.809	0.000	0.881
H7	1.809	0.000	-0.881
H8	-0.296	1.389	0.875
H9	-0.296	1.389	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5298	2.4872	3.4848	1.0876	1.0871	1.0871	2.1697	2.1697
C2	1.5298		1.4674	2.6130	2.1576	2.1704	2.1704	1.0885	1.0885
C3	2.4872	1.4674		1.1457	3.4192	2.7595	2.7595	2.0785	2.0785
N4	3.4848	2.6130	1.1457		4.4877	3.5807	3.5807	3.1268	3.1268
H5	1.0876	2.1576	3.4192	4.4877		1.7635	1.7635	2.4995	2.4995
H6	1.0871	2.1704	2.7595	3.5807	1.7635		1.7617	2.5219	3.0732
H7	1.0871	2.1704	2.7595	3.5807	1.7635	1.7617		3.0732	2.5219
H8	2.1697	1.0885	2.0785	3.1268	2.4995	2.5219	3.0732		1.7509
H9	2.1697	1.0885	2.0785	3.1268	2.4995	3.0732	2.5219	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.153	C1	C2	H8	110.799
C1	C2	H9	110.799	C2	C1	H5	109.885
C2	C1	H6	110.943	C2	C1	H7	110.943
C2	C3	N4	179.315	C3	C2	H8	107.906
C3	C2	H9	107.906	H5	C1	H6	108.369
H5	C1	H7	108.369	H6	C1	H7	108.249
H8	C2	H9	107.078

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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