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	hartrees
Energy at 0K	-169.861982
Energy at 298.15K
HF Energy	-169.861982
Nuclear repulsion energy	100.150862

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'	3420	3420	0.76	34.49	0.72	0.84
2	A'	3250	3250	1.58	12.36	0.08	0.15
3	A'	3243	3243	0.02	81.22	0.05	0.10
4	A'	2305	2305	8.88	20.90	0.25	0.40
5	A'	1649	1649	3.52	9.17	0.74	0.85
6	A'	1595	1595	2.26	20.54	0.74	0.85
7	A'	1533	1533	0.41	4.07	0.75	0.86
8	A'	1420	1420	5.07	7.66	0.68	0.81
9	A'	1150	1150	4.25	2.78	0.21	0.35
10	A'	1061	1061	0.63	5.50	0.52	0.69
11	A'	851	851	0.04	3.68	0.20	0.33
12	A'	532	532	1.00	0.92	0.29	0.45
13	A'	205	205	1.76	1.64	0.73	0.84
14	A"	3425	3425	0.78	18.19	0.75	0.86
15	A"	3343	3343	0.08	42.17	0.75	0.86
16	A"	1642	1642	3.95	17.48	0.75	0.86
17	A"	1350	1350	0.01	11.36	0.75	0.86
18	A"	1169	1169	0.33	0.61	0.75	0.86
19	A"	833	833	5.58	0.21	0.75	0.86
20	A"	366	366	0.09	1.59	0.75	0.86
21	A"	206	206	0.43	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.545	0.592	0.000
C2	0.000	0.841	0.000
C3	-0.781	-0.446	0.000
N4	-1.396	-1.486	0.000
H5	2.074	1.564	0.000
H6	1.845	0.022	0.899
H7	1.845	0.022	-0.899
H8	-0.292	1.432	0.898
H9	-0.292	1.432	-0.898

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5653	2.5470	3.6008	1.1064	1.1058	1.1058	2.2104	2.2104
C2	1.5653		1.5051	2.7132	2.1962	2.2100	2.2100	1.1136	1.1136
C3	2.5470	1.5051		1.2081	3.4910	2.8147	2.8147	2.1378	2.1378
N4	3.6008	2.7132	1.2081		4.6193	3.6857	3.6857	3.2460	3.2460
H5	1.1064	2.1962	3.4910	4.6193		1.7995	1.7995	2.5336	2.5336
H6	1.1058	2.2100	2.8147	3.6857	1.7995		1.7977	2.5602	3.1277
H7	1.1058	2.2100	2.8147	3.6857	1.7995	1.7977		3.1277	2.5602
H8	2.2104	1.1136	2.1378	3.2460	2.5336	2.5602	3.1277		1.7956
H9	2.2104	1.1136	2.1378	3.2460	2.5336	3.1277	2.5602	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.083	C1	C2	H8	110.060
C1	C2	H9	110.060	C2	C1	H5	109.373
C2	C1	H6	110.478	C2	C1	H7	110.478
C2	C3	N4	179.356	C3	C2	H8	108.523
C3	C2	H9	108.523	H5	C1	H6	108.864
H5	C1	H7	108.864	H6	C1	H7	108.745
H8	C2	H9	107.459

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

using model chemistry: B97D3/STO-3G

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	-0.205
2	C	-0.130
3	C	0.058
4	N	-0.184
5	H	0.083
6	H	0.085
7	H	0.085
8	H	0.103
9	H	0.103

	x	y	z	Total
	1.728	2.544	0.000	3.075
CHELPG
AIM
ESP

	x	y	z
x	2.861	0.979	0.000
y	0.979	3.461	0.000
z	0.000	0.000	2.012

<r²>	90.717
(<r²>)^1/2	9.525

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

using model chemistry: B97D3/STO-3G

States and conformations

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