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	hartrees
Energy at 0K	-171.640100
Energy at 298.15K
HF Energy	-170.992799
Nuclear repulsion energy	102.601366

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'	3192	3023	15.85	70.43	0.72	0.84
2	A'	3109	2944	7.49	90.70	0.09	0.17
3	A'	3098	2935	15.09	126.46	0.01	0.02
4	A'	2209	2092	0.26	40.09	0.25	0.40
5	A'	1544	1463	8.90	6.09	0.74	0.85
6	A'	1520	1440	6.20	13.66	0.74	0.85
7	A'	1453	1376	4.16	2.08	0.26	0.41
8	A'	1379	1306	2.23	3.21	0.55	0.71
9	A'	1118	1059	4.53	3.80	0.16	0.27
10	A'	1048	993	1.08	4.99	0.51	0.68
11	A'	858	813	0.11	4.84	0.14	0.24
12	A'	545	516	0.86	1.63	0.33	0.49
13	A'	211	199	3.53	2.54	0.73	0.85
14	A"	3198	3029	15.09	25.94	0.75	0.86
15	A"	3157	2990	0.83	90.80	0.75	0.86
16	A"	1540	1458	10.21	12.07	0.75	0.86
17	A"	1320	1251	0.02	5.75	0.75	0.86
18	A"	1143	1082	0.40	0.12	0.75	0.86
19	A"	803	760	3.76	0.29	0.75	0.86
20	A"	384	364	0.09	2.48	0.75	0.86
21	A"	229	217	0.75	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.563	0.000
C2	0.000	0.821	0.000
C3	-0.767	-0.426	0.000
N4	-1.362	-1.437	0.000
H5	2.049	1.512	0.000
H6	1.807	-0.002	0.884
H7	1.807	-0.002	-0.884
H8	-0.292	1.402	0.879
H9	-0.292	1.402	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5316	2.4828	3.4998	1.0913	1.0906	1.0906	2.1733	2.1733
C2	1.5316		1.4638	2.6368	2.1628	2.1731	2.1731	1.0932	1.0932
C3	2.4828	1.4638		1.1732	3.4189	2.7543	2.7543	2.0826	2.0826
N4	3.4998	2.6368	1.1732		4.5093	3.5887	3.5887	3.1583	3.1583
H5	1.0913	2.1628	3.4189	4.5093		1.7701	1.7701	2.5037	2.5037
H6	1.0906	2.1731	2.7543	3.5887	1.7701		1.7680	2.5252	3.0796
H7	1.0906	2.1731	2.7543	3.5887	1.7701	1.7680		3.0796	2.5252
H8	2.1733	1.0932	2.0826	3.1583	2.5037	2.5252	3.0796		1.7574
H9	2.1733	1.0932	2.0826	3.1583	2.5037	3.0796	2.5252	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.948	C1	C2	H8	110.671
C1	C2	H9	110.671	C2	C1	H5	109.954
C2	C1	H6	110.812	C2	C1	H7	110.812
C2	C3	N4	178.817	C3	C2	H8	108.194
C3	C2	H9	108.194	H5	C1	H6	108.443
H5	C1	H7	108.443	H6	C1	H7	108.302
H8	C2	H9	106.985

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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