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	hartrees
Energy at 0K	-171.998899
Energy at 298.15K
HF Energy	-171.753689
Nuclear repulsion energy	103.125974

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'	3148	3008	16.65	70.36	0.69	0.82
2	A'	3078	2941	12.18	27.02	0.27	0.43
3	A'	3075	2938	9.94	235.95	0.01	0.02
4	A'	2298	2195	3.20	63.32	0.22	0.35
5	A'	1524	1456	5.33	4.32	0.73	0.85
6	A'	1493	1426	4.95	10.23	0.70	0.82
7	A'	1432	1368	1.31	0.78	0.30	0.46
8	A'	1363	1302	3.06	2.88	0.44	0.61
9	A'	1104	1055	3.35	3.71	0.12	0.22
10	A'	1027	982	0.37	5.26	0.41	0.58
11	A'	847	809	0.14	5.50	0.10	0.17
12	A'	547	523	0.66	1.50	0.23	0.38
13	A'	212	202	3.95	2.25	0.73	0.84
14	A"	3152	3011	15.72	24.24	0.75	0.86
15	A"	3109	2970	0.73	87.88	0.75	0.86
16	A"	1516	1449	7.12	7.83	0.75	0.86
17	A"	1304	1246	0.00	3.03	0.75	0.86
18	A"	1126	1076	0.40	0.08	0.75	0.86
19	A"	797	762	2.96	0.31	0.75	0.86
20	A"	390	373	0.26	1.84	0.75	0.86
21	A"	227	216	1.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.562	0.000
C2	0.000	0.812	0.000
C3	-0.768	-0.429	0.000
N4	-1.361	-1.422	0.000
H5	2.040	1.510	0.000
H6	1.808	-0.001	0.880
H7	1.808	-0.001	-0.880
H8	-0.293	1.390	0.875
H9	-0.293	1.390	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5303	2.4838	3.4895	1.0867	1.0864	1.0864	2.1679	2.1679
C2	1.5303		1.4594	2.6160	2.1566	2.1690	2.1690	1.0887	1.0887
C3	2.4838	1.4594		1.1567	3.4128	2.7557	2.7557	2.0739	2.0739
N4	3.4895	2.6160	1.1567		4.4908	3.5830	3.5830	3.1331	3.1331
H5	1.0867	2.1566	3.4128	4.4908		1.7639	1.7639	2.4946	2.4946
H6	1.0864	2.1690	2.7557	3.5830	1.7639		1.7604	2.5193	3.0704
H7	1.0864	2.1690	2.7557	3.5830	1.7639	1.7604		3.0704	2.5193
H8	2.1679	1.0887	2.0739	3.1331	2.4946	2.5193	3.0704		1.7499
H9	2.1679	1.0887	2.0739	3.1331	2.4946	3.0704	2.5193	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.336	C1	C2	H8	110.600
C1	C2	H9	110.600	C2	C1	H5	109.828
C2	C1	H6	110.829	C2	C1	H7	110.829
C2	C3	N4	179.095	C3	C2	H8	108.072
C3	C2	H9	108.072	H5	C1	H6	108.524
H5	C1	H7	108.524	H6	C1	H7	108.237
H8	C2	H9	106.961

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.308
2	C	-0.185
3	C	-0.101
4	N	-0.044
5	H	0.116
6	H	0.122
7	H	0.122
8	H	0.140
9	H	0.140

	x	y	z	Total
	2.260	3.287	0.000	3.988
CHELPG
AIM
ESP

	x	y	z
x	6.043	1.132	0.001
y	1.132	6.304	0.000
z	0.001	0.000	4.618

<r²>	87.892
(<r²>)^1/2	9.375

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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