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	hartrees
Energy at 0K	-171.933847
Energy at 298.15K
HF Energy	-171.933847
Nuclear repulsion energy	102.620799

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'	3187	3187	16.07	75.09	0.71	0.83
2	A'	3102	3102	17.05	19.45	0.13	0.22
3	A'	3098	3098	3.94	198.29	0.04	0.08
4	A'	2387	2387	8.30	50.13	0.28	0.44
5	A'	1552	1552	9.73	13.25	0.74	0.85
6	A'	1527	1527	9.21	22.23	0.71	0.83
7	A'	1470	1470	5.13	2.67	0.71	0.83
8	A'	1391	1391	1.80	7.08	0.66	0.79
9	A'	1129	1129	8.88	2.99	0.18	0.30
10	A'	1057	1057	1.11	7.35	0.46	0.63
11	A'	865	865	0.33	6.16	0.20	0.33
12	A'	559	559	1.85	2.33	0.43	0.60
13	A'	214	214	3.11	3.51	0.73	0.84
14	A"	3190	3190	15.35	29.33	0.75	0.86
15	A"	3140	3140	1.08	96.93	0.75	0.86
16	A"	1546	1546	10.83	23.45	0.75	0.86
17	A"	1319	1319	0.01	11.34	0.75	0.86
18	A"	1157	1157	0.65	0.10	0.75	0.86
19	A"	822	822	5.26	0.47	0.75	0.86
20	A"	394	394	0.00	4.50	0.75	0.86
21	A"	219	219	0.72	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.557	0.000
C2	0.000	0.818	0.000
C3	-0.773	-0.425	0.000
N4	-1.367	-1.428	0.000
H5	2.055	1.507	0.000
H6	1.812	-0.010	0.885
H7	1.812	-0.010	-0.885
H8	-0.284	1.405	0.879
H9	-0.284	1.405	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5382	2.4907	3.5003	1.0920	1.0919	1.0919	2.1751	2.1751
C2	1.5382		1.4640	2.6292	2.1677	2.1796	2.1796	1.0946	1.0946
C3	2.4907	1.4640		1.1654	3.4251	2.7632	2.7632	2.0888	2.0888
N4	3.5003	2.6292	1.1654		4.5083	3.5915	3.5915	3.1579	3.1579
H5	1.0920	2.1677	3.4251	4.5083		1.7725	1.7725	2.5011	2.5011
H6	1.0919	2.1796	2.7632	3.5915	1.7725		1.7702	2.5284	3.0831
H7	1.0919	2.1796	2.7632	3.5915	1.7725	1.7702		3.0831	2.5284
H8	2.1751	1.0946	2.0888	3.1579	2.5011	2.5284	3.0831		1.7583
H9	2.1751	1.0946	2.0888	3.1579	2.5011	3.0831	2.5284	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.099	C1	C2	H8	110.273
C1	C2	H9	110.273	C2	C1	H5	109.851
C2	C1	H6	110.792	C2	C1	H7	110.792
C2	C3	N4	178.803	C3	C2	H8	108.583
C3	C2	H9	108.583	H5	C1	H6	108.514
H5	C1	H7	108.514	H6	C1	H7	108.308
H8	C2	H9	106.868

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

using model chemistry: M06-2X/6-31G

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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Number	Element	Mulliken
1	C	-0.440
2	C	-0.338
3	C	0.101
4	N	-0.269
5	H	0.169
6	H	0.177
7	H	0.177
8	H	0.212
9	H	0.212

	x	y	z	Total
	2.239	3.267	0.000	3.961
CHELPG
AIM
ESP

	x	y	z
x	4.995	1.218	0.000
y	1.218	5.683	0.000
z	0.000	0.000	3.859

<r²>	88.356
(<r²>)^1/2	9.400

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

using model chemistry: M06-2X/6-31G

States and conformations

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