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	hartrees
Energy at 0K	-171.902962
Energy at 298.15K
HF Energy	-171.902962
Nuclear repulsion energy	102.582507

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'	3060	3026	13.38	73.02	0.70	0.82
2	A'	2986	2952	16.99	134.81	0.01	0.02
3	A'	2973	2940	4.61	191.94	0.03	0.07
4	A'	2266	2241	10.15	105.03	0.17	0.29
5	A'	1453	1436	5.82	3.07	0.74	0.85
6	A'	1415	1399	6.29	8.70	0.63	0.78
7	A'	1362	1347	1.57	0.47	0.64	0.78
8	A'	1295	1280	2.49	3.55	0.44	0.61
9	A'	1055	1043	3.36	5.32	0.12	0.22
10	A'	1000	988	0.18	3.61	0.42	0.59
11	A'	827	818	0.09	5.72	0.07	0.13
12	A'	534	528	0.84	1.51	0.13	0.23
13	A'	204	202	3.77	2.05	0.71	0.83
14	A"	3064	3030	12.28	30.07	0.75	0.86
15	A"	3006	2972	0.63	84.15	0.75	0.86
16	A"	1444	1428	7.87	5.08	0.75	0.86
17	A"	1243	1229	0.00	1.95	0.75	0.86
18	A"	1071	1059	0.48	0.19	0.75	0.86
19	A"	762	753	3.76	0.42	0.75	0.86
20	A"	378	374	0.16	1.12	0.75	0.86
21	A"	210	207	0.94	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.567	0.000
C2	0.000	0.809	0.000
C3	-0.770	-0.431	0.000
N4	-1.369	-1.428	0.000
H5	2.048	1.528	0.000
H6	1.825	0.001	0.888
H7	1.825	0.001	-0.888
H8	-0.298	1.396	0.882
H9	-0.298	1.396	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5371	2.4962	3.5093	1.0974	1.0969	1.0969	2.1829	2.1829
C2	1.5371		1.4596	2.6227	2.1703	2.1844	2.1844	1.1009	1.1009
C3	2.4962	1.4596		1.1631	3.4319	2.7768	2.7768	2.0826	2.0826
N4	3.5093	2.6227	1.1631		4.5181	3.6103	3.6103	3.1461	3.1461
H5	1.0974	2.1703	3.4319	4.5181		1.7802	1.7802	2.5103	2.5103
H6	1.0969	2.1844	2.7768	3.6103	1.7802		1.7767	2.5402	3.0965
H7	1.0969	2.1844	2.7768	3.6103	1.7802	1.7767		3.0965	2.5402
H8	2.1829	1.1009	2.0826	3.1461	2.5103	2.5402	3.0965		1.7649
H9	2.1829	1.1009	2.0826	3.1461	2.5103	3.0965	2.5402	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.789	C1	C2	H8	110.591
C1	C2	H9	110.591	C2	C1	H5	109.813
C2	C1	H6	110.950	C2	C1	H7	110.950
C2	C3	N4	179.147	C3	C2	H8	108.033
C3	C2	H9	108.033	H5	C1	H6	108.442
H5	C1	H7	108.442	H6	C1	H7	108.165
H8	C2	H9	106.560

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.630
2	C	-0.041
3	C	0.156
4	N	-0.456
5	H	0.206
6	H	0.202
7	H	0.202
8	H	0.181
9	H	0.181

	x	y	z	Total
	2.341	3.376	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	6.995	1.272	0.000
y	1.272	7.180	0.000
z	0.000	0.000	5.322

<r²>	88.736
(<r²>)^1/2	9.420

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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