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	hartrees
Energy at 0K	-171.909413
Energy at 298.15K
HF Energy	-171.710935
Nuclear repulsion energy	102.308247

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'	3153	3153	18.16	68.80	0.70	0.82
2	A'	3075	3075	8.67	94.87	0.07	0.14
3	A'	3068	3068	15.81	210.95	0.00	0.01
4	A'	2271	2271	3.28	82.16	0.15	0.26
5	A'	1492	1492	4.89	2.69	0.73	0.84
6	A'	1459	1459	4.81	8.22	0.70	0.82
7	A'	1404	1404	1.22	0.72	0.35	0.52
8	A'	1337	1337	4.03	2.61	0.39	0.56
9	A'	1091	1091	3.11	6.37	0.11	0.21
10	A'	1026	1026	0.56	4.13	0.47	0.64
11	A'	843	843	0.23	6.81	0.06	0.12
12	A'	536	536	0.69	1.37	0.13	0.24
13	A'	207	207	4.17	1.96	0.70	0.83
14	A"	3157	3157	17.13	22.93	0.75	0.86
15	A"	3117	3117	0.72	83.78	0.75	0.86
16	A"	1485	1485	7.01	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"	781	781	2.63	0.36	0.75	0.86
20	A"	377	377	0.31	1.19	0.75	0.86
21	A"	219	219	1.05	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.571	0.000
C2	0.000	0.818	0.000
C3	-0.771	-0.433	0.000
N4	-1.367	-1.440	0.000
H5	2.046	1.532	0.000
H6	1.821	0.006	0.889
H7	1.821	0.006	-0.889
H8	-0.298	1.399	0.883
H9	-0.298	1.399	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5372	2.4992	3.5163	1.0967	1.0961	1.0961	2.1814	2.1814
C2	1.5372		1.4703	2.6400	2.1673	2.1827	2.1827	1.0982	1.0982
C3	2.4992	1.4703		1.1698	3.4353	2.7749	2.7749	2.0886	2.0886
N4	3.5163	2.6400	1.1698		4.5259	3.6113	3.6113	3.1598	3.1598
H5	1.0967	2.1673	3.4353	4.5259		1.7802	1.7802	2.5085	2.5085
H6	1.0961	2.1827	2.7749	3.6113	1.7802		1.7775	2.5351	3.0931
H7	1.0961	2.1827	2.7749	3.6113	1.7802	1.7775		3.0931	2.5351
H8	2.1814	1.0982	2.0886	3.1598	2.5085	2.5351	3.0931		1.7669
H9	2.1814	1.0982	2.0886	3.1598	2.5085	3.0931	2.5351	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.385	C1	C2	H8	110.633
C1	C2	H9	110.633	C2	C1	H5	109.608
C2	C1	H6	110.857	C2	C1	H7	110.857
C2	C3	N4	178.987	C3	C2	H8	107.936
C3	C2	H9	107.936	H5	C1	H6	108.550
H5	C1	H7	108.550	H6	C1	H7	108.352
H8	C2	H9	107.117

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

using model chemistry: B2PLYP/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	1.218
2	C	-0.200
3	C	0.820
4	N	-0.586
5	H	-0.361
6	H	-0.202
7	H	-0.202
8	H	-0.243
9	H	-0.243

	x	y	z	Total
	2.321	3.393	0.000	4.111
CHELPG
AIM
ESP

	x	y	z
x	6.704	1.163	0.000
y	1.163	6.915	-0.000
z	0.000	-0.000	5.202

<r²>	89.237
(<r²>)^1/2	9.447

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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