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	hartrees
Energy at 0K	-171.682305
Energy at 298.15K
HF Energy	-171.014411
Nuclear repulsion energy	102.906111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3197	3045	15.93	65.23	0.71	0.83
2	A'	3114	2967	7.32	101.14	0.08	0.15
3	A'	3101	2954	14.96	153.16	0.01	0.02
4	A'	2220	2115	0.07	46.39	0.21	0.34
5	A'	1528	1455	5.45	5.72	0.75	0.86
6	A'	1499	1428	5.30	11.61	0.74	0.85
7	A'	1445	1377	1.57	1.38	0.22	0.36
8	A'	1377	1312	2.64	2.26	0.62	0.77
9	A'	1116	1063	3.18	3.32	0.13	0.24
10	A'	1041	992	0.50	5.99	0.45	0.62
11	A'	856	816	0.15	5.14	0.12	0.21
12	A'	538	513	0.65	1.91	0.28	0.43
13	A'	204	194	3.60	2.90	0.75	0.85
14	A"	3201	3049	15.13	21.18	0.75	0.86
15	A"	3163	3014	0.50	86.44	0.75	0.86
16	A"	1523	1451	7.50	9.97	0.75	0.86
17	A"	1306	1244	0.06	5.50	0.75	0.86
18	A"	1133	1080	0.57	0.30	0.75	0.86
19	A"	805	767	1.80	0.21	0.75	0.86
20	A"	376	359	0.11	2.49	0.75	0.86
21	A"	230	219	0.87	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.557	0.000
C2	0.000	0.821	0.000
C3	-0.769	-0.421	0.000
N4	-1.356	-1.432	0.000
H5	2.047	1.502	0.000
H6	1.797	-0.009	0.882
H7	1.797	-0.009	-0.882
H8	-0.289	1.398	0.878
H9	-0.289	1.398	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5289	2.4760	3.4851	1.0882	1.0878	1.0878	2.1677	2.1677
C2	1.5289		1.4598	2.6288	2.1573	2.1669	2.1669	1.0898	1.0898
C3	2.4760	1.4598		1.1692	3.4091	2.7439	2.7439	2.0756	2.0756
N4	3.4851	2.6288	1.1692		4.4924	3.5693	3.5693	3.1489	3.1489
H5	1.0882	2.1573	3.4091	4.4924		1.7672	1.7672	2.4975	2.4975
H6	1.0878	2.1669	2.7439	3.5693	1.7672		1.7633	2.5162	3.0705
H7	1.0878	2.1669	2.7439	3.5693	1.7672	1.7633		3.0705	2.5162
H8	2.1677	1.0898	2.0756	3.1489	2.4975	2.5162	3.0705		1.7562
H9	2.1677	1.0898	2.0756	3.1489	2.4975	3.0705	2.5162	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.856	C1	C2	H8	110.623
C1	C2	H9	110.623	C2	C1	H5	109.890
C2	C1	H6	110.685	C2	C1	H7	110.685
C2	C3	N4	178.372	C3	C2	H8	108.112
C3	C2	H9	108.112	H5	C1	H6	108.615
H5	C1	H7	108.615	H6	C1	H7	108.289
H8	C2	H9	107.356

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

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

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