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	hartrees
Energy at 0K	-171.677004
Energy at 298.15K
HF Energy	-171.000106
Nuclear repulsion energy	102.589386

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'	3193	3029	15.61	69.36	0.71	0.83
2	A'	3110	2950	7.54	94.55	0.09	0.16
3	A'	3098	2939	14.52	134.56	0.01	0.02
4	A'	2210	2096	0.37	40.28	0.25	0.40
5	A'	1525	1447	5.56	6.45	0.75	0.85
6	A'	1496	1419	4.75	12.36	0.74	0.85
7	A'	1435	1361	1.79	1.87	0.25	0.40
8	A'	1368	1298	2.66	2.47	0.54	0.70
9	A'	1113	1055	2.94	4.04	0.15	0.27
10	A'	1047	993	0.66	4.73	0.51	0.67
11	A'	857	813	0.11	5.00	0.13	0.22
12	A'	542	514	0.66	1.56	0.34	0.50
13	A'	209	199	3.53	2.53	0.73	0.85
14	A"	3197	3033	15.08	23.57	0.75	0.86
15	A"	3159	2996	0.74	91.34	0.75	0.86
16	A"	1520	1442	7.59	11.15	0.75	0.86
17	A"	1308	1240	0.00	5.20	0.75	0.86
18	A"	1129	1071	0.50	0.15	0.75	0.86
19	A"	800	758	2.46	0.28	0.75	0.86
20	A"	386	366	0.13	2.42	0.75	0.86
21	A"	232	220	0.78	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.563	0.000
C2	0.000	0.821	0.000
C3	-0.768	-0.425	0.000
N4	-1.362	-1.437	0.000
H5	2.050	1.513	0.000
H6	1.803	-0.005	0.885
H7	1.803	-0.005	-0.885
H8	-0.292	1.401	0.880
H9	-0.292	1.401	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5324	2.4834	3.4999	1.0920	1.0916	1.0916	2.1735	2.1735
C2	1.5324		1.4638	2.6368	2.1634	2.1719	2.1719	1.0936	1.0936
C3	2.4834	1.4638		1.1731	3.4197	2.7514	2.7514	2.0823	2.0823
N4	3.4999	2.6368	1.1731		4.5098	3.5849	3.5849	3.1578	3.1578
H5	1.0920	2.1634	3.4197	4.5098		1.7738	1.7738	2.5040	2.5040
H6	1.0916	2.1719	2.7514	3.5849	1.7738		1.7702	2.5225	3.0790
H7	1.0916	2.1719	2.7514	3.5849	1.7738	1.7702		3.0790	2.5225
H8	2.1735	1.0936	2.0823	3.1578	2.5040	2.5225	3.0790		1.7609
H9	2.1735	1.0936	2.0823	3.1578	2.5040	3.0790	2.5225	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.937	C1	C2	H8	110.606
C1	C2	H9	110.606	C2	C1	H5	109.909
C2	C1	H6	110.607	C2	C1	H7	110.607
C2	C3	N4	178.796	C3	C2	H8	108.145
C3	C2	H9	108.145	H5	C1	H6	108.651
H5	C1	H7	108.651	H6	C1	H7	108.358
H8	C2	H9	107.236

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)