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	hartrees
Energy at 0K	-171.625052
Energy at 298.15K
HF Energy	-171.020707
Nuclear repulsion energy	103.645449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2980	17.33
2	A'	3168	2920	4.88
3	A'	3151	2905	14.58
4	A'	2467	2274	9.10
5	A'	1573	1450	5.34
6	A'	1546	1425	4.80
7	A'	1487	1371	1.18
8	A'	1419	1308	4.49
9	A'	1145	1056	3.61
10	A'	1064	981	0.95
11	A'	872	804	0.86
12	A'	573	529	0.84
13	A'	222	205	5.30
14	A"	3238	2985	16.13
15	A"	3208	2958	0.03
16	A"	1565	1443	7.29
17	A"	1347	1242	0.00
18	A"	1167	1076	0.33
19	A"	819	755	2.74
20	A"	412	380	0.99
21	A"	233	215	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.558	0.000
C2	0.000	0.813	0.000
C3	-0.767	-0.433	0.000
N4	-1.352	-1.412	0.000
H5	2.035	1.501	0.000
H6	1.799	-0.003	0.877
H7	1.799	-0.003	-0.877
H8	-0.294	1.383	0.873
H9	-0.294	1.383	-0.873

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5251	2.4772	3.4697	1.0825	1.0823	1.0823	2.1623	2.1623
C2	1.5251		1.4628	2.6035	2.1481	2.1614	2.1614	1.0836	1.0836
C3	2.4772	1.4628		1.1407	3.4044	2.7455	2.7455	2.0700	2.0700
N4	3.4697	2.6035	1.1407		4.4677	3.5621	3.5621	3.1137	3.1137
H5	1.0825	2.1481	3.4044	4.4677		1.7571	1.7571	2.4900	2.4900
H6	1.0823	2.1614	2.7455	3.5621	1.7571		1.7545	2.5108	3.0606
H7	1.0823	2.1614	2.7455	3.5621	1.7571	1.7545		3.0606	2.5108
H8	2.1623	1.0836	2.0700	3.1137	2.4900	2.5108	3.0606		1.7458
H9	2.1623	1.0836	2.0700	3.1137	2.4900	3.0606	2.5108	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.993	C1	C2	H8	110.836
C1	C2	H9	110.836	C2	C1	H5	109.767
C2	C1	H6	110.839	C2	C1	H7	110.839
C2	C3	N4	179.311	C3	C2	H8	107.834
C3	C2	H9	107.834	H5	C1	H6	108.516
H5	C1	H7	108.516	H6	C1	H7	108.292
H8	C2	H9	107.320

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

using model chemistry: CISD/6-311+G(3df,2p)

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: CISD/6-311+G(3df,2p)

States and conformations

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