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	hartrees
Energy at 0K	-29.841192
Energy at 298.15K
HF Energy	-29.841192
Nuclear repulsion energy	55.000054

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'	3135	3027	34.70	72.58	0.72	0.84
2	A'	3069	2964	11.99	128.95	0.07	0.13
3	A'	3060	2955	26.69	131.42	0.02	0.04
4	A'	2344	2264	13.52	67.23	0.22	0.36
5	A'	1504	1452	7.22	6.48	0.75	0.86
6	A'	1475	1425	5.01	16.00	0.75	0.86
7	A'	1414	1365	1.15	4.27	0.11	0.20
8	A'	1336	1290	4.95	3.95	0.71	0.83
9	A'	1084	1047	5.88	5.59	0.26	0.42
10	A'	1008	973	1.02	7.66	0.47	0.64
11	A'	830	802	0.43	6.72	0.15	0.26
12	A'	529	511	1.94	2.01	0.33	0.50
13	A'	206	199	2.92	3.18	0.73	0.85
14	A"	3145	3037	40.59	15.54	0.75	0.86
15	A"	3113	3006	1.75	101.19	0.75	0.86
16	A"	1496	1445	8.48	14.64	0.75	0.86
17	A"	1279	1235	0.02	10.93	0.75	0.86
18	A"	1099	1061	1.15	0.06	0.75	0.86
19	A"	772	746	4.55	0.10	0.75	0.86
20	A"	376	363	0.03	2.77	0.75	0.86
21	A"	217	209	0.80	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	0.576	0.000
C2	0.000	0.831	0.000
C3	-0.778	-0.440	0.000
N4	-1.380	-1.454	0.000
H5	2.067	1.541	0.000
H6	1.836	0.006	0.894
H7	1.836	0.006	-0.894
H8	-0.301	1.410	0.889
H9	-0.301	1.410	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5536	2.5235	3.5500	1.1030	1.1022	1.1022	2.2021	2.2021
C2	1.5536		1.4905	2.6697	2.1849	2.2020	2.2020	1.1028	1.1028
C3	2.5235	1.4905		1.1792	3.4660	2.7976	2.7976	2.1075	2.1075
N4	3.5500	2.6697	1.1792		4.5659	3.6432	3.6432	3.1871	3.1871
H5	1.1030	2.1849	3.4660	4.5659		1.7906	1.7906	2.5326	2.5326
H6	1.1022	2.2020	2.7976	3.6432	1.7906		1.7874	2.5569	3.1169
H7	1.1022	2.2020	2.7976	3.6432	1.7906	1.7874		3.1169	2.5569
H8	2.2021	1.1028	2.1075	3.1871	2.5326	2.5569	3.1169		1.7778
H9	2.2021	1.1028	2.1075	3.1871	2.5326	3.1169	2.5569	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.969	C1	C2	H8	110.849
C1	C2	H9	110.849	C2	C1	H5	109.489
C2	C1	H6	110.878	C2	C1	H7	110.878
C2	C3	N4	179.294	C3	C2	H8	107.780
C3	C2	H9	107.780	H5	C1	H6	108.584
H5	C1	H7	108.584	H6	C1	H7	108.362
H8	C2	H9	107.429

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

using model chemistry: B3LYP/CEP-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	-0.481
2	C	-0.125
3	C	-0.622
4	N	0.376
5	H	0.181
6	H	0.170
7	H	0.170
8	H	0.166
9	H	0.166

	x	y	z	Total
	2.344	3.390	0.000	4.121
CHELPG
AIM
ESP

	x	y	z
x	5.595	1.229	0.000
y	1.229	5.924	0.000
z	0.000	0.000	4.023

<r²>	73.684
(<r²>)^1/2	8.584

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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