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	hartrees
Energy at 0K	-29.814672
Energy at 298.15K
HF Energy	-29.814672
Nuclear repulsion energy	55.230387

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'	3147	3147	31.50	61.81	0.70	0.82
2	A'	3053	3053	12.91	139.95	0.06	0.11
3	A'	3036	3036	28.44	89.71	0.01	0.03
4	A'	2276	2276	11.80	64.02	0.21	0.35
5	A'	1536	1536	10.95	8.25	0.75	0.86
6	A'	1516	1516	10.33	17.62	0.73	0.85
7	A'	1453	1453	6.14	2.18	0.24	0.39
8	A'	1375	1375	2.14	3.89	0.68	0.81
9	A'	1115	1115	7.38	3.96	0.15	0.26
10	A'	1046	1046	2.70	8.06	0.49	0.66
11	A'	841	841	0.54	10.02	0.14	0.25
12	A'	544	544	2.02	3.01	0.34	0.50
13	A'	212	212	2.87	3.68	0.74	0.85
14	A"	3152	3152	32.33	19.00	0.75	0.86
15	A"	3109	3109	2.70	87.85	0.75	0.86
16	A"	1529	1529	11.23	15.30	0.75	0.86
17	A"	1303	1303	0.04	9.11	0.75	0.86
18	A"	1141	1141	1.03	0.04	0.75	0.86
19	A"	811	811	4.19	0.43	0.75	0.86
20	A"	382	382	0.05	4.72	0.75	0.86
21	A"	213	213	0.63	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.574	0.000
C2	0.000	0.824	0.000
C3	-0.775	-0.437	0.000
N4	-1.380	-1.447	0.000
H5	2.058	1.533	0.000
H6	1.833	0.010	0.887
H7	1.833	0.010	-0.887
H8	-0.292	1.406	0.882
H9	-0.292	1.406	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5485	2.5156	3.5413	1.0954	1.0949	1.0949	2.1870	2.1870
C2	1.5485		1.4808	2.6580	2.1763	2.1934	2.1934	1.0963	1.0963
C3	2.5156	1.4808		1.1772	3.4507	2.7910	2.7910	2.1001	2.1001
N4	3.5413	2.6580	1.1772		4.5495	3.6374	3.6374	3.1789	3.1789
H5	1.0954	2.1763	3.4507	4.5495		1.7771	1.7771	2.5129	2.5129
H6	1.0949	2.1934	2.7910	3.6374	1.7771		1.7748	2.5426	3.0978
H7	1.0949	2.1934	2.7910	3.6374	1.7771	1.7748		3.0978	2.5426
H8	2.1870	1.0963	2.1001	3.1789	2.5129	2.5426	3.0978		1.7643
H9	2.1870	1.0963	2.1001	3.1789	2.5129	3.0978	2.5426	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.261	C1	C2	H8	110.394
C1	C2	H9	110.394	C2	C1	H5	109.609
C2	C1	H6	110.982	C2	C1	H7	110.982
C2	C3	N4	179.315	C3	C2	H8	108.232
C3	C2	H9	108.232	H5	C1	H6	108.452
H5	C1	H7	108.452	H6	C1	H7	108.288
H8	C2	H9	107.155

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

using model chemistry: wB97X-D/CEP-121G

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	-0.515
2	C	-0.308
3	C	-0.312
4	N	0.187
5	H	0.181
6	H	0.181
7	H	0.181
8	H	0.202
9	H	0.202

	x	y	z	Total
	2.327	3.452	0.000	4.163
CHELPG
AIM
ESP

	x	y	z
x	5.455	1.248	0.000
y	1.248	6.166	0.000
z	0.000	0.000	4.279

<r²>	73.567
(<r²>)^1/2	8.577

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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