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	hartrees
Energy at 0K	-171.576575
Energy at 298.15K
HF Energy	-170.972153
Nuclear repulsion energy	102.571606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3027	20.61
2	A'	3136	2955	8.26
3	A'	3124	2943	19.01
4	A'	2371	2234	1.48
5	A'	1553	1464	5.18
6	A'	1531	1442	3.76
7	A'	1474	1389	1.34
8	A'	1401	1320	3.81
9	A'	1129	1064	3.12
10	A'	1052	991	0.94
11	A'	858	809	0.89
12	A'	537	506	0.78
13	A'	208	196	4.01
14	A"	3218	3033	20.28
15	A"	3183	2999	1.07
16	A"	1546	1456	6.80
17	A"	1321	1245	0.07
18	A"	1147	1081	0.48
19	A"	808	761	1.49
20	A"	376	355	0.18
21	A"	225	212	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.575	0.000
C2	0.000	0.820	0.000
C3	-0.768	-0.438	0.000
N4	-1.363	-1.440	0.000
H5	2.040	1.528	0.000
H6	1.814	0.013	0.883
H7	1.814	0.013	-0.883
H8	-0.298	1.393	0.879
H9	-0.298	1.393	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5330	2.4962	3.5119	1.0896	1.0891	1.0891	2.1733	2.1733
C2	1.5330		1.4739	2.6389	2.1600	2.1726	2.1726	1.0909	1.0909
C3	2.4962	1.4739		1.1651	3.4286	2.7658	2.7658	2.0852	2.0852
N4	3.5119	2.6389	1.1651		4.5161	3.6034	3.6034	3.1518	3.1518
H5	1.0896	2.1600	3.4286	4.5161		1.7686	1.7686	2.5018	2.5018
H6	1.0891	2.1726	2.7658	3.6034	1.7686		1.7669	2.5229	3.0772
H7	1.0891	2.1726	2.7658	3.6034	1.7686	1.7669		3.0772	2.5229
H8	2.1733	1.0909	2.0852	3.1518	2.5018	2.5229	3.0772		1.7571
H9	2.1733	1.0909	2.0852	3.1518	2.5018	3.0772	2.5229	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.218	C1	C2	H8	110.721
C1	C2	H9	110.721	C2	C1	H5	109.742
C2	C1	H6	110.770	C2	C1	H7	110.770
C2	C3	N4	179.310	C3	C2	H8	107.849
C3	C2	H9	107.849	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	108.420
H8	C2	H9	107.290

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

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

States and conformations

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