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	hartrees
Energy at 0K	-169.823770
Energy at 298.15K
HF Energy	-169.823770
Nuclear repulsion energy	99.656514

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'	3384	3131	0.60	34.81	0.72	0.84
2	A'	3223	2982	1.26	15.49	0.05	0.10
3	A'	3214	2974	0.05	77.81	0.06	0.11
4	A'	2261	2091	9.86	20.92	0.25	0.39
5	A'	1637	1515	3.86	9.42	0.74	0.85
6	A'	1584	1466	2.39	20.61	0.74	0.85
7	A'	1520	1407	0.43	4.01	0.74	0.85
8	A'	1403	1298	5.01	7.96	0.69	0.81
9	A'	1135	1050	4.63	2.49	0.21	0.35
10	A'	1035	958	0.61	5.96	0.50	0.66
11	A'	831	769	0.04	3.76	0.20	0.33
12	A'	520	481	1.01	0.94	0.27	0.42
13	A'	204	188	1.68	1.68	0.73	0.84
14	A"	3390	3136	0.61	18.42	0.75	0.86
15	A"	3310	3062	0.11	42.15	0.75	0.86
16	A"	1631	1509	4.23	17.64	0.75	0.86
17	A"	1335	1235	0.01	11.74	0.75	0.86
18	A"	1158	1072	0.37	0.65	0.75	0.86
19	A"	825	763	5.66	0.19	0.75	0.86
20	A"	359	332	0.06	1.57	0.75	0.86
21	A"	202	187	0.40	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.557	0.597	0.000
C2	0.000	0.844	0.000
C3	-0.786	-0.450	0.000
N4	-1.406	-1.492	0.000
H5	2.083	1.573	0.000
H6	1.860	0.027	0.901
H7	1.860	0.027	-0.901
H8	-0.292	1.435	0.900
H9	-0.292	1.435	-0.900

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5766	2.5667	3.6252	1.1086	1.1080	1.1080	2.2210	2.2210
C2	1.5766		1.5142	2.7263	2.2065	2.2220	2.2220	1.1157	1.1157
C3	2.5667	1.5142		1.2121	3.5105	2.8358	2.8358	2.1466	2.1466
N4	3.6252	2.7263	1.2121		4.6435	3.7127	3.7127	3.2584	3.2584
H5	1.1086	2.2065	3.5105	4.6435		1.8028	1.8028	2.5434	2.5434
H6	1.1080	2.2220	2.8358	3.7127	1.8028		1.8022	2.5715	3.1395
H7	1.1080	2.2220	2.8358	3.7127	1.8028	1.8022		3.1395	2.5715
H8	2.2210	1.1157	2.1466	3.2584	2.5434	2.5715	3.1395		1.8001
H9	2.2210	1.1157	2.1466	3.2584	2.5434	3.1395	2.5715	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.266	C1	C2	H8	109.983
C1	C2	H9	109.983	C2	C1	H5	109.275
C2	C1	H6	110.507	C2	C1	H7	110.507
C2	C3	N4	179.448	C3	C2	H8	108.463
C3	C2	H9	108.463	H5	C1	H6	108.845
H5	C1	H7	108.845	H6	C1	H7	108.825
H8	C2	H9	107.548

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

using model chemistry: BLYP/STO-3G

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	-0.205
2	C	-0.129
3	C	0.058
4	N	-0.185
5	H	0.084
6	H	0.086
7	H	0.086
8	H	0.103
9	H	0.103

	x	y	z	Total
	1.743	2.548	0.000	3.087
CHELPG
AIM
ESP

	x	y	z
x	2.921	0.991	0.000
y	0.991	3.486	0.000
z	0.000	0.000	2.035

<r²>	91.596
(<r²>)^1/2	9.571

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

using model chemistry: BLYP/STO-3G

States and conformations

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