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	hartrees
Energy at 0K	-171.550938
Energy at 298.15K
HF Energy	-170.959762
Nuclear repulsion energy	102.475338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3009	18.73
2	A'	3092	2937	7.40
3	A'	3088	2933	15.70
4	A'	2370	2251	0.86
5	A'	1554	1476	6.09
6	A'	1533	1456	4.01
7	A'	1472	1398	2.00
8	A'	1400	1329	2.71
9	A'	1128	1071	4.40
10	A'	1053	1001	1.10
11	A'	859	816	0.52
12	A'	545	518	0.84
13	A'	213	202	4.30
14	A"	3174	3014	18.46
15	A"	3133	2976	1.87
16	A"	1548	1470	7.01
17	A"	1324	1257	0.00
18	A"	1150	1092	0.34
19	A"	811	771	3.27
20	A"	390	370	0.43
21	A"	229	218	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.572	0.000
C2	0.000	0.819	0.000
C3	-0.768	-0.437	0.000
N4	-1.365	-1.438	0.000
H5	2.046	1.529	0.000
H6	1.815	0.007	0.887
H7	1.815	0.007	-0.887
H8	-0.298	1.400	0.881
H9	-0.298	1.400	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5330	2.4939	3.5101	1.0953	1.0946	1.0946	2.1774	2.1774
C2	1.5330		1.4725	2.6379	2.1655	2.1777	2.1777	1.0966	1.0966
C3	2.4939	1.4725		1.1655	3.4325	2.7668	2.7668	2.0909	2.0909
N4	3.5101	2.6379	1.1655		4.5205	3.6036	3.6036	3.1573	3.1573
H5	1.0953	2.1655	3.4325	4.5205		1.7769	1.7769	2.5074	2.5074
H6	1.0946	2.1777	2.7668	3.6036	1.7769		1.7746	2.5308	3.0877
H7	1.0946	2.1777	2.7668	3.6036	1.7769	1.7746		3.0877	2.5308
H8	2.1774	1.0966	2.0909	3.1573	2.5074	2.5308	3.0877		1.7629
H9	2.1774	1.0966	2.0909	3.1573	2.5074	3.0877	2.5308	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.136	C1	C2	H8	110.695
C1	C2	H9	110.695	C2	C1	H5	109.837
C2	C1	H6	110.843	C2	C1	H7	110.843
C2	C3	N4	179.390	C3	C2	H8	108.065
C3	C2	H9	108.065	H5	C1	H6	108.466
H5	C1	H7	108.466	H6	C1	H7	108.312
H8	C2	H9	106.992

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

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

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