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	hartrees
Energy at 0K	-171.979489
Energy at 298.15K
HF Energy	-171.979489
Nuclear repulsion energy	103.005940

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'	3183	3022	15.69	74.40	0.72	0.84
2	A'	3099	2942	18.27	64.58	0.02	0.04
3	A'	3094	2937	4.39	147.86	0.06	0.11
4	A'	2405	2283	9.05	58.15	0.29	0.45
5	A'	1533	1456	6.07	10.90	0.74	0.85
6	A'	1499	1423	5.06	18.12	0.71	0.83
7	A'	1440	1367	1.61	2.86	0.66	0.80
8	A'	1367	1298	3.11	5.76	0.61	0.76
9	A'	1107	1051	4.94	3.59	0.16	0.28
10	A'	1044	991	0.65	4.81	0.53	0.69
11	A'	860	817	0.09	4.82	0.18	0.31
12	A'	553	525	1.06	1.92	0.42	0.60
13	A'	213	202	4.13	2.85	0.73	0.84
14	A"	3189	3027	14.71	31.37	0.75	0.86
15	A"	3137	2978	1.39	92.37	0.75	0.86
16	A"	1526	1449	7.80	19.24	0.75	0.86
17	A"	1302	1236	0.04	8.31	0.75	0.86
18	A"	1125	1068	0.25	0.14	0.75	0.86
19	A"	796	756	4.88	0.37	0.75	0.86
20	A"	401	380	0.32	3.43	0.75	0.86
21	A"	227	215	1.00	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.566	0.000
C2	0.000	0.810	0.000
C3	-0.766	-0.432	0.000
N4	-1.362	-1.425	0.000
H5	2.038	1.521	0.000
H6	1.813	0.004	0.884
H7	1.813	0.004	-0.884
H8	-0.296	1.392	0.878
H9	-0.296	1.392	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5288	2.4847	3.4937	1.0915	1.0908	1.0908	2.1705	2.1705
C2	1.5288		1.4599	2.6173	2.1584	2.1726	2.1726	1.0937	1.0937
C3	2.4847	1.4599		1.1574	3.4174	2.7614	2.7614	2.0783	2.0783
N4	3.4937	2.6173	1.1574		4.4984	3.5922	3.5922	3.1368	3.1368
H5	1.0915	2.1584	3.4174	4.4984		1.7700	1.7700	2.4971	2.4971
H6	1.0908	2.1726	2.7614	3.5922	1.7700		1.7676	2.5252	3.0789
H7	1.0908	2.1726	2.7614	3.5922	1.7700	1.7676		3.0789	2.5252
H8	2.1705	1.0937	2.0783	3.1368	2.4971	2.5252	3.0789		1.7557
H9	2.1705	1.0937	2.0783	3.1368	2.4971	3.0789	2.5252	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.456	C1	C2	H8	110.614
C1	C2	H9	110.614	C2	C1	H5	109.795
C2	C1	H6	110.960	C2	C1	H7	110.960
C2	C3	N4	179.326	C3	C2	H8	108.093
C3	C2	H9	108.093	H5	C1	H6	108.405
H5	C1	H7	108.405	H6	C1	H7	108.234
H8	C2	H9	106.757

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

using model chemistry: B1B95/6-31G*

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	-0.494
2	C	-0.387
3	C	0.339
4	N	-0.458
5	H	0.181
6	H	0.191
7	H	0.191
8	H	0.218
9	H	0.218

	x	y	z	Total
	2.224	3.234	0.000	3.925
CHELPG
AIM
ESP

	x	y	z
x	5.188	1.217	0.000
y	1.217	5.748	0.000
z	0.000	0.000	3.948

<r²>	87.621
(<r²>)^1/2	9.361

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

using model chemistry: B1B95/6-31G*

States and conformations

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