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	hartrees
Energy at 0K	-172.140120
Energy at 298.15K
HF Energy	-172.140120
Nuclear repulsion energy	103.063287

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'	3118	3118	17.12	71.35	0.70	0.82
2	A'	3050	3050	18.93	74.12	0.02	0.04
3	A'	3045	3045	4.31	204.63	0.03	0.06
4	A'	2355	2355	10.13	79.05	0.21	0.35
5	A'	1507	1507	5.82	4.19	0.73	0.85
6	A'	1476	1476	5.26	10.28	0.69	0.82
7	A'	1422	1422	1.20	0.66	0.36	0.52
8	A'	1352	1352	3.15	3.24	0.48	0.65
9	A'	1095	1095	3.54	3.33	0.12	0.21
10	A'	1014	1014	0.31	5.62	0.38	0.55
11	A'	840	840	0.14	5.48	0.10	0.18
12	A'	553	553	0.81	1.78	0.21	0.35
13	A'	214	214	4.26	2.48	0.73	0.85
14	A"	3123	3123	16.32	26.60	0.75	0.86
15	A"	3076	3076	0.87	87.96	0.75	0.86
16	A"	1500	1500	7.44	7.71	0.75	0.86
17	A"	1292	1292	0.00	3.39	0.75	0.86
18	A"	1118	1118	0.33	0.07	0.75	0.86
19	A"	793	793	3.27	0.30	0.75	0.86
20	A"	395	395	0.37	2.06	0.75	0.86
21	A"	221	221	1.06	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.564	0.000
C2	0.000	0.807	0.000
C3	-0.771	-0.434	0.000
N4	-1.366	-1.418	0.000
H5	2.042	1.518	0.000
H6	1.820	0.003	0.882
H7	1.820	0.003	-0.882
H8	-0.295	1.388	0.876
H9	-0.295	1.388	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5347	2.4945	3.4971	1.0895	1.0890	1.0890	2.1736	2.1736
C2	1.5347		1.4610	2.6111	2.1621	2.1764	2.1764	1.0919	1.0919
C3	2.4945	1.4610		1.1502	3.4236	2.7713	2.7713	2.0766	2.0766
N4	3.4971	2.6111	1.1502		4.4981	3.5979	3.5979	3.1284	3.1284
H5	1.0895	2.1621	3.4236	4.4981		1.7671	1.7671	2.4995	2.4995
H6	1.0890	2.1764	2.7713	3.5979	1.7671		1.7643	2.5280	3.0795
H7	1.0890	2.1764	2.7713	3.5979	1.7671	1.7643		3.0795	2.5280
H8	2.1736	1.0919	2.0766	3.1284	2.4995	2.5280	3.0795		1.7528
H9	2.1736	1.0919	2.0766	3.1284	2.4995	3.0795	2.5280	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.727	C1	C2	H8	110.561
C1	C2	H9	110.561	C2	C1	H5	109.789
C2	C1	H6	110.958	C2	C1	H7	110.958
C2	C3	N4	179.303	C3	C2	H8	107.994
C3	C2	H9	107.994	H5	C1	H6	108.424
H5	C1	H7	108.424	H6	C1	H7	108.208
H8	C2	H9	106.773

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.238
2	C	-0.007
3	C	-0.254
4	N	0.011
5	H	0.090
6	H	0.098
7	H	0.098
8	H	0.101
9	H	0.101

	x	y	z	Total
	2.343	3.381	0.000	4.114
CHELPG
AIM
ESP

	x	y	z
x	6.287	1.215	0.000
y	1.215	6.565	0.000
z	0.000	0.000	4.798

<r²>	88.219
(<r²>)^1/2	9.393

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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