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	hartrees
Energy at 0K	-171.583290
Energy at 298.15K
HF Energy	-170.971553
Nuclear repulsion energy	102.427046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3023	21.99
2	A'	3125	2954	8.44
3	A'	3112	2942	20.21
4	A'	2334	2207	1.96
5	A'	1550	1466	4.96
6	A'	1527	1444	3.68
7	A'	1470	1390	1.18
8	A'	1395	1319	3.90
9	A'	1125	1064	3.05
10	A'	1046	989	0.88
11	A'	852	805	0.93
12	A'	533	504	0.78
13	A'	206	195	4.02
14	A"	3205	3030	21.86
15	A"	3170	2997	1.02
16	A"	1542	1458	6.64
17	A"	1317	1246	0.08
18	A"	1144	1081	0.49
19	A"	806	762	1.43
20	A"	373	353	0.18
21	A"	225	213	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.577	0.000
C2	0.000	0.821	0.000
C3	-0.768	-0.439	0.000
N4	-1.365	-1.444	0.000
H5	2.041	1.532	0.000
H6	1.815	0.015	0.884
H7	1.815	0.015	-0.884
H8	-0.299	1.395	0.879
H9	-0.299	1.395	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5338	2.4981	3.5175	1.0904	1.0898	1.0898	2.1747	2.1747
C2	1.5338		1.4757	2.6444	2.1611	2.1739	2.1739	1.0915	1.0915
C3	2.4981	1.4757		1.1688	3.4313	2.7678	2.7678	2.0870	2.0870
N4	3.5175	2.6444	1.1688		4.5225	3.6087	3.6087	3.1570	3.1570
H5	1.0904	2.1611	3.4313	4.5225		1.7698	1.7698	2.5034	2.5034
H6	1.0898	2.1739	2.7678	3.6087	1.7698		1.7681	2.5245	3.0793
H7	1.0898	2.1739	2.7678	3.6087	1.7698	1.7681		3.0793	2.5245
H8	2.1747	1.0915	2.0870	3.1570	2.5034	2.5245	3.0793		1.7583
H9	2.1747	1.0915	2.0870	3.1570	2.5034	3.0793	2.5245	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.202	C1	C2	H8	110.740
C1	C2	H9	110.740	C2	C1	H5	109.728
C2	C1	H6	110.774	C2	C1	H7	110.774
C2	C3	N4	179.345	C3	C2	H8	107.829
C3	C2	H9	107.829	H5	C1	H6	108.538
H5	C1	H7	108.538	H6	C1	H7	108.423
H8	C2	H9	107.310

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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