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	hartrees
Energy at 0K	-171.153375
Energy at 298.15K
HF Energy	-171.153375
Nuclear repulsion energy	103.616369

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'	3071	3071	5.73	74.25	0.69	0.81
2	A'	2986	2986	10.76	117.73	0.01	0.02
3	A'	2969	2969	1.37	191.03	0.03	0.06
4	A'	2321	2321	14.89	103.28	0.18	0.31
5	A'	1431	1431	9.26	3.18	0.73	0.84
6	A'	1391	1391	10.06	8.64	0.63	0.77
7	A'	1345	1345	4.78	0.67	0.61	0.76
8	A'	1288	1288	2.22	3.12	0.49	0.66
9	A'	1062	1062	3.61	6.76	0.15	0.26
10	A'	1025	1025	1.12	1.26	0.75	0.85
11	A'	853	853	0.67	4.63	0.07	0.13
12	A'	544	544	1.05	1.37	0.20	0.33
13	A'	203	203	4.03	2.01	0.72	0.84
14	A"	3070	3070	4.42	31.59	0.75	0.86
15	A"	3005	3005	0.01	82.87	0.75	0.86
16	A"	1422	1422	11.27	5.40	0.75	0.86
17	A"	1228	1228	0.15	1.94	0.75	0.86
18	A"	1056	1056	0.44	0.22	0.75	0.86
19	A"	754	754	5.66	0.49	0.75	0.86
20	A"	388	388	0.17	1.23	0.75	0.86
21	A"	214	214	1.00	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.554	0.000
C2	0.000	0.802	0.000
C3	-0.759	-0.420	0.000
N4	-1.350	-1.411	0.000
H5	2.038	1.507	0.000
H6	1.798	-0.016	0.887
H7	1.798	-0.016	-0.887
H8	-0.300	1.392	0.881
H9	-0.300	1.392	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5146	2.4544	3.4571	1.0971	1.0972	1.0972	2.1670	2.1670
C2	1.5146		1.4379	2.5922	2.1569	2.1654	2.1654	1.1021	1.1021
C3	2.4544	1.4379		1.1544	3.3963	2.7364	2.7364	2.0662	2.0662
N4	3.4571	2.5922	1.1544		4.4716	3.5558	3.5558	3.1206	3.1206
H5	1.0971	2.1569	3.3963	4.4716		1.7784	1.7784	2.5011	2.5011
H6	1.0972	2.1654	2.7364	3.5558	1.7784		1.7736	2.5265	3.0836
H7	1.0972	2.1654	2.7364	3.5558	1.7784	1.7736		3.0836	2.5265
H8	2.1670	1.1021	2.0662	3.1206	2.5011	2.5265	3.0836		1.7623
H9	2.1670	1.1021	2.0662	3.1206	2.5011	3.0836	2.5265	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.440	C1	C2	H8	110.836
C1	C2	H9	110.836	C2	C1	H5	110.331
C2	C1	H6	111.000	C2	C1	H7	111.000
C2	C3	N4	178.948	C3	C2	H8	108.152
C3	C2	H9	108.152	H5	C1	H6	108.281
H5	C1	H7	108.281	H6	C1	H7	107.844
H8	C2	H9	106.174

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

using model chemistry: SVWN/6-311+G(3df,2p)

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	-0.582
2	C	-0.207
3	C	0.791
4	N	-0.971
5	H	0.170
6	H	0.196
7	H	0.196
8	H	0.204
9	H	0.204

	x	y	z	Total
	2.371	3.456	0.000	4.191
CHELPG
AIM
ESP

	x	y	z
x	6.788	1.252	0.000
y	1.252	7.044	0.000
z	0.000	0.000	5.196

<r²>	86.917
(<r²>)^1/2	9.323

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

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

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