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	hartrees
Energy at 0K	-172.020199
Energy at 298.15K
HF Energy	-172.020199
Nuclear repulsion energy	102.737402

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'	3075	3028	19.85	74.32	0.70	0.82
2	A'	3001	2955	22.06	125.67	0.01	0.02
3	A'	2991	2946	7.13	196.58	0.03	0.07
4	A'	2276	2241	9.62	104.26	0.16	0.28
5	A'	1478	1455	4.74	2.96	0.73	0.84
6	A'	1442	1420	5.01	8.73	0.64	0.78
7	A'	1387	1366	1.00	0.45	0.59	0.74
8	A'	1317	1297	3.00	3.71	0.43	0.60
9	A'	1069	1053	3.17	4.68	0.12	0.21
10	A'	991	976	0.13	5.11	0.37	0.53
11	A'	825	813	0.02	6.23	0.07	0.13
12	A'	538	530	0.71	1.59	0.11	0.20
13	A'	205	202	3.93	2.05	0.71	0.83
14	A"	3079	3032	19.13	29.04	0.75	0.86
15	A"	3024	2977	1.69	86.56	0.75	0.86
16	A"	1469	1447	6.80	5.05	0.75	0.86
17	A"	1264	1245	0.00	2.00	0.75	0.86
18	A"	1091	1074	0.44	0.18	0.75	0.86
19	A"	776	764	3.05	0.41	0.75	0.86
20	A"	378	372	0.23	1.14	0.75	0.86
21	A"	212	209	0.99	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.560	0.000
C2	0.000	0.812	0.000
C3	-0.773	-0.428	0.000
N4	-1.367	-1.423	0.000
H5	2.050	1.515	0.000
H6	1.818	-0.006	0.886
H7	1.818	-0.006	-0.886
H8	-0.293	1.397	0.880
H9	-0.293	1.397	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5390	2.4954	3.5015	1.0932	1.0927	1.0927	2.1803	2.1803
C2	1.5390		1.4607	2.6200	2.1677	2.1811	2.1811	1.0963	1.0963
C3	2.4954	1.4607		1.1594	3.4274	2.7707	2.7707	2.0815	2.0815
N4	3.5015	2.6200	1.1594		4.5071	3.5971	3.5971	3.1433	3.1433
H5	1.0932	2.1677	3.4274	4.5071		1.7751	1.7751	2.5056	2.5056
H6	1.0927	2.1811	2.7707	3.5971	1.7751		1.7710	2.5341	3.0883
H7	1.0927	2.1811	2.7707	3.5971	1.7751	1.7710		3.0883	2.5341
H8	2.1803	1.0963	2.0815	3.1433	2.5056	2.5341	3.0883		1.7595
H9	2.1803	1.0963	2.0815	3.1433	2.5056	3.0883	2.5341	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.559	C1	C2	H8	110.527
C1	C2	H9	110.527	C2	C1	H5	109.712
C2	C1	H6	110.802	C2	C1	H7	110.802
C2	C3	N4	178.852	C3	C2	H8	108.139
C3	C2	H9	108.139	H5	C1	H6	108.597
H5	C1	H7	108.597	H6	C1	H7	108.266
H8	C2	H9	106.735

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.468
2	C	0.083
3	C	0.246
4	N	-0.534
5	H	0.136
6	H	0.153
7	H	0.153
8	H	0.115
9	H	0.115

	x	y	z	Total
	2.340	3.369	0.000	4.102
CHELPG
AIM
ESP

	x	y	z
x	6.925	1.253	0.000
y	1.253	7.105	0.000
z	0.000	0.000	5.274

<r²>	88.435
(<r²>)^1/2	9.404

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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