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	hartrees
Energy at 0K	-171.912932
Energy at 298.15K
HF Energy	-171.710970
Nuclear repulsion energy	102.334333

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'	3154	3154	18.07	68.60	0.70	0.82
2	A'	3076	3076	8.54	96.52	0.07	0.13
3	A'	3069	3069	15.88	209.18	0.00	0.01
4	A'	2273	2273	3.31	82.31	0.15	0.26
5	A'	1493	1493	4.91	2.68	0.73	0.84
6	A'	1460	1460	4.84	8.20	0.70	0.82
7	A'	1404	1404	1.24	0.72	0.35	0.52
8	A'	1338	1338	4.02	2.61	0.39	0.56
9	A'	1091	1091	3.10	6.36	0.12	0.21
10	A'	1027	1027	0.55	4.10	0.47	0.64
11	A'	843	843	0.22	6.80	0.06	0.12
12	A'	537	537	0.71	1.39	0.14	0.24
13	A'	208	208	4.17	1.95	0.70	0.83
14	A"	3158	3158	17.04	22.90	0.75	0.86
15	A"	3119	3119	0.71	83.67	0.75	0.86
16	A"	1486	1486	7.04	5.24	0.75	0.86
17	A"	1282	1282	0.00	2.01	0.75	0.86
18	A"	1107	1107	0.47	0.12	0.75	0.86
19	A"	782	782	2.64	0.36	0.75	0.86
20	A"	378	378	0.31	1.19	0.75	0.86
21	A"	220	220	1.05	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.572	0.000
C2	0.000	0.818	0.000
C3	-0.770	-0.434	0.000
N4	-1.367	-1.439	0.000
H5	2.046	1.532	0.000
H6	1.820	0.007	0.889
H7	1.820	0.007	-0.889
H8	-0.298	1.398	0.883
H9	-0.298	1.398	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5368	2.4984	3.5162	1.0964	1.0959	1.0959	2.1808	2.1808
C2	1.5368		1.4697	2.6392	2.1669	2.1822	2.1822	1.0979	1.0979
C3	2.4984	1.4697		1.1696	3.4343	2.7740	2.7740	2.0878	2.0878
N4	3.5162	2.6392	1.1696		4.5255	3.6115	3.6115	3.1584	3.1584
H5	1.0964	2.1669	3.4343	4.5255		1.7797	1.7797	2.5080	2.5080
H6	1.0959	2.1822	2.7740	3.6115	1.7797		1.7771	2.5343	3.0923
H7	1.0959	2.1822	2.7740	3.6115	1.7797	1.7771		3.0923	2.5343
H8	2.1808	1.0979	2.0878	3.1584	2.5080	2.5343	3.0923		1.7666
H9	2.1808	1.0979	2.0878	3.1584	2.5080	3.0923	2.5343	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.383	C1	C2	H8	110.630
C1	C2	H9	110.630	C2	C1	H5	109.619
C2	C1	H6	110.858	C2	C1	H7	110.858
C2	C3	N4	179.098	C3	C2	H8	107.933
C3	C2	H9	107.933	H5	C1	H6	108.543
H5	C1	H7	108.543	H6	C1	H7	108.354
H8	C2	H9	107.131

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

using model chemistry: B2PLYP=FULLultrafine/daug-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	1.220
2	C	-0.200
3	C	0.822
4	N	-0.586
5	H	-0.362
6	H	-0.203
7	H	-0.203
8	H	-0.244
9	H	-0.244

	x	y	z	Total
	2.321	3.392	0.000	4.110
CHELPG
AIM
ESP

	x	y	z
x	6.702	1.164	0.000
y	1.164	6.910	-0.000
z	0.000	-0.000	5.199

<r²>	89.207
(<r²>)^1/2	9.445

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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