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	hartrees
Energy at 0K	-172.075593
Energy at 298.15K
HF Energy	-172.075593
Nuclear repulsion energy	102.562363

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'	3140	3017	18.50	74.02	0.72	0.84
2	A'	3063	2943	19.11	74.58	0.02	0.03
3	A'	3056	2936	5.88	142.85	0.06	0.11
4	A'	2370	2277	7.50	58.93	0.29	0.45
5	A'	1519	1460	4.79	10.55	0.74	0.85
6	A'	1484	1426	4.08	18.74	0.71	0.83
7	A'	1429	1373	0.71	2.57	0.70	0.82
8	A'	1355	1302	3.70	6.13	0.61	0.76
9	A'	1096	1053	4.37	2.84	0.15	0.25
10	A'	1018	978	0.30	5.68	0.47	0.63
11	A'	844	811	0.16	4.89	0.18	0.31
12	A'	548	526	1.02	1.86	0.39	0.57
13	A'	213	205	4.15	2.89	0.73	0.84
14	A"	3146	3023	18.09	31.60	0.75	0.86
15	A"	3093	2972	2.30	91.99	0.75	0.86
16	A"	1511	1452	6.25	18.90	0.75	0.86
17	A"	1291	1241	0.02	8.24	0.75	0.86
18	A"	1117	1073	0.29	0.18	0.75	0.86
19	A"	793	762	4.07	0.37	0.75	0.86
20	A"	396	380	0.38	3.43	0.75	0.86
21	A"	225	216	1.06	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.570	0.000
C2	0.000	0.812	0.000
C3	-0.771	-0.436	0.000
N4	-1.371	-1.430	0.000
H5	2.047	1.528	0.000
H6	1.826	0.007	0.885
H7	1.826	0.007	-0.885
H8	-0.296	1.395	0.879
H9	-0.296	1.395	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5388	2.5018	3.5145	1.0934	1.0928	1.0928	2.1800	2.1800
C2	1.5388		1.4667	2.6275	2.1684	2.1831	2.1831	1.0960	1.0960
C3	2.5018	1.4667		1.1608	3.4346	2.7795	2.7795	2.0856	2.0856
N4	3.5145	2.6275	1.1608		4.5195	3.6148	3.6148	3.1473	3.1473
H5	1.0934	2.1684	3.4346	4.5195		1.7733	1.7733	2.5065	2.5065
H6	1.0928	2.1831	2.7795	3.6148	1.7733		1.7708	2.5359	3.0895
H7	1.0928	2.1831	2.7795	3.6148	1.7733	1.7708		3.0895	2.5359
H8	2.1800	1.0960	2.0856	3.1473	2.5065	2.5359	3.0895		1.7589
H9	2.1800	1.0960	2.0856	3.1473	2.5065	3.0895	2.5359	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.671	C1	C2	H8	110.539
C1	C2	H9	110.539	C2	C1	H5	109.775
C2	C1	H6	110.966	C2	C1	H7	110.966
C2	C3	N4	179.361	C3	C2	H8	108.070
C3	C2	H9	108.070	H5	C1	H6	108.413
H5	C1	H7	108.413	H6	C1	H7	108.226
H8	C2	H9	106.726

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

using model chemistry: B3LYPultrafine/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	-0.319
2	C	-0.248
3	C	0.334
4	N	-0.466
5	H	0.120
6	H	0.133
7	H	0.133
8	H	0.156
9	H	0.156

	x	y	z	Total
	2.231	3.223	0.000	3.920
CHELPG
AIM
ESP

	x	y	z
x	5.291	1.240	0.000
y	1.240	5.826	0.000
z	0.000	0.000	4.012

<r²>	88.460
(<r²>)^1/2	9.405

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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