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	hartrees
Energy at 0K	-171.792597
Energy at 298.15K
HF Energy	-171.016979
Nuclear repulsion energy	103.130661

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'	3195	3012	11.33	61.80	0.69	0.82
2	A'	3106	2928	5.85	71.34	0.09	0.16
3	A'	3099	2922	11.11	193.67	0.00	0.01
4	A'	2216	2089	0.21	61.38	0.17	0.29
5	A'	1529	1441	5.57	2.66	0.73	0.85
6	A'	1494	1409	5.84	7.10	0.72	0.83
7	A'	1429	1347	1.76	0.81	0.26	0.42
8	A'	1361	1283	2.98	2.24	0.40	0.57
9	A'	1107	1044	3.34	6.22	0.11	0.19
10	A'	1045	985	0.53	3.52	0.48	0.65
11	A'	859	810	0.04	6.18	0.06	0.11
12	A'	543	512	0.56	1.15	0.17	0.29
13	A'	208	196	4.10	1.83	0.72	0.83
14	A"	3197	3014	9.63	21.49	0.75	0.86
15	A"	3155	2974	0.15	73.91	0.75	0.86
16	A"	1522	1434	8.03	4.94	0.75	0.86
17	A"	1303	1228	0.00	1.93	0.75	0.86
18	A"	1123	1058	0.46	0.09	0.75	0.86
19	A"	794	749	2.80	0.33	0.75	0.86
20	A"	385	363	0.30	1.12	0.75	0.86
21	A"	230	217	1.07	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.555	0.000
C2	0.000	0.819	0.000
C3	-0.764	-0.420	0.000
N4	-1.354	-1.427	0.000
H5	2.044	1.496	0.000
H6	1.793	-0.011	0.880
H7	1.793	-0.011	-0.880
H8	-0.290	1.398	0.876
H9	-0.290	1.398	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5252	2.4668	3.4763	1.0862	1.0861	1.0861	2.1651	2.1651
C2	1.5252		1.4560	2.6229	2.1532	2.1632	2.1632	1.0886	1.0886
C3	2.4668	1.4560		1.1671	3.3995	2.7349	2.7349	2.0727	2.0727
N4	3.4763	2.6229	1.1671		4.4824	3.5614	3.5614	3.1430	3.1430
H5	1.0862	2.1532	3.3995	4.4824		1.7633	1.7633	2.4946	2.4946
H6	1.0861	2.1632	2.7349	3.5614	1.7633		1.7602	2.5145	3.0668
H7	1.0861	2.1632	2.7349	3.5614	1.7633	1.7602		3.0668	2.5145
H8	2.1651	1.0886	2.0727	3.1430	2.4946	2.5145	3.0668		1.7512
H9	2.1651	1.0886	2.0727	3.1430	2.4946	3.0668	2.5145	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.652	C1	C2	H8	110.748
C1	C2	H9	110.748	C2	C1	H5	109.948
C2	C1	H6	110.751	C2	C1	H7	110.751
C2	C3	N4	178.736	C3	C2	H8	108.217
C3	C2	H9	108.217	H5	C1	H6	108.531
H5	C1	H7	108.531	H6	C1	H7	108.260
H8	C2	H9	107.095

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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