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	hartrees
Energy at 0K	-171.847266
Energy at 298.15K
HF Energy	-171.847266
Nuclear repulsion energy	101.967230

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'	3078	3061	12.55	83.98	0.72	0.83
2	A'	2990	2973	17.36	118.05	0.01	0.01
3	A'	2979	2962	6.32	144.46	0.06	0.11
4	A'	2276	2263	7.31	68.44	0.27	0.42
5	A'	1429	1421	5.23	9.43	0.74	0.85
6	A'	1390	1382	5.01	16.05	0.69	0.82
7	A'	1346	1338	0.60	2.14	0.65	0.79
8	A'	1286	1279	3.72	4.40	0.58	0.73
9	A'	1052	1046	3.06	4.25	0.15	0.26
10	A'	1012	1006	0.41	3.32	0.60	0.75
11	A'	835	830	0.11	4.80	0.14	0.24
12	A'	531	528	1.03	1.52	0.31	0.47
13	A'	205	203	2.78	2.58	0.73	0.85
14	A"	3082	3064	11.49	38.93	0.75	0.86
15	A"	3019	3002	1.46	100.03	0.75	0.86
16	A"	1418	1410	7.00	15.52	0.75	0.86
17	A"	1231	1224	0.03	5.21	0.75	0.86
18	A"	1057	1051	0.70	0.25	0.75	0.86
19	A"	761	756	4.46	0.41	0.75	0.86
20	A"	384	382	0.00	2.36	0.75	0.86
21	A"	219	218	0.63	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.577	0.000
C2	0.000	0.813	0.000
C3	-0.771	-0.434	0.000
N4	-1.373	-1.443	0.000
H5	2.053	1.548	0.000
H6	1.834	0.007	0.896
H7	1.834	0.007	-0.896
H8	-0.306	1.404	0.889
H9	-0.306	1.404	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5386	2.5042	3.5282	1.1074	1.1073	1.1073	2.1932	2.1932
C2	1.5386		1.4658	2.6402	2.1806	2.1947	2.1947	1.1110	1.1110
C3	2.5042	1.4658		1.1744	3.4498	2.7899	2.7899	2.0944	2.0944
N4	3.5282	2.6402	1.1744		4.5472	3.6317	3.6317	3.1675	3.1675
H5	1.1074	2.1806	3.4498	4.5472		1.7956	1.7956	2.5250	2.5250
H6	1.1073	2.1947	2.7899	3.6317	1.7956		1.7920	2.5558	3.1176
H7	1.1073	2.1947	2.7899	3.6317	1.7956	1.7920		3.1176	2.5558
H8	2.1932	1.1110	2.0944	3.1675	2.5250	2.5558	3.1176		1.7787
H9	2.1932	1.1110	2.0944	3.1675	2.5250	3.1176	2.5558	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.900	C1	C2	H8	110.709
C1	C2	H9	110.709	C2	C1	H5	109.930
C2	C1	H6	111.045	C2	C1	H7	111.045
C2	C3	N4	179.123	C3	C2	H8	107.947
C3	C2	H9	107.947	H5	C1	H6	108.347
H5	C1	H7	108.347	H6	C1	H7	108.034
H8	C2	H9	106.358

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.060
2	C	-0.049
3	C	-0.087
4	N	-0.119
5	H	0.043
6	H	0.058
7	H	0.058
8	H	0.078
9	H	0.078

	x	y	z	Total
	2.130	3.092	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	5.748	1.255	0.000
y	1.255	6.159	0.000
z	0.000	0.000	4.271

<r²>	89.086
(<r²>)^1/2	9.439

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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