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	hartrees
Energy at 0K	-172.075704
Energy at 298.15K
HF Energy	-172.075704
Nuclear repulsion energy	102.395027

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'	3128	3034	16.86	82.40	0.71	0.83
2	A'	3047	2956	18.29	120.63	0.01	0.02
3	A'	3044	2953	7.28	130.75	0.07	0.13
4	A'	2361	2290	7.73	62.17	0.26	0.41
5	A'	1478	1433	4.87	8.22	0.74	0.85
6	A'	1445	1401	4.14	16.15	0.71	0.83
7	A'	1399	1357	0.36	1.64	0.59	0.74
8	A'	1338	1298	4.70	3.93	0.54	0.70
9	A'	1086	1053	3.28	3.55	0.14	0.24
10	A'	1025	994	0.45	5.14	0.49	0.65
11	A'	845	820	0.19	4.98	0.14	0.25
12	A'	545	529	0.89	1.56	0.32	0.49
13	A'	213	206	3.37	2.57	0.73	0.85
14	A"	3132	3038	15.99	34.65	0.75	0.86
15	A"	3081	2988	1.87	102.51	0.75	0.86
16	A"	1467	1423	6.48	15.03	0.75	0.86
17	A"	1276	1238	0.00	5.30	0.75	0.86
18	A"	1100	1067	0.58	0.16	0.75	0.86
19	A"	787	763	3.72	0.39	0.75	0.86
20	A"	395	383	0.11	2.59	0.75	0.86
21	A"	225	218	0.78	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.573	0.000
C2	0.000	0.812	0.000
C3	-0.772	-0.437	0.000
N4	-1.369	-1.433	0.000
H5	2.048	1.537	0.000
H6	1.829	0.006	0.891
H7	1.829	0.006	-0.891
H8	-0.302	1.398	0.884
H9	-0.302	1.398	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5373	2.5030	3.5160	1.1005	1.1005	1.1005	2.1855	2.1855
C2	1.5373		1.4675	2.6292	2.1731	2.1882	2.1882	1.1030	1.1030
C3	2.5030	1.4675		1.1618	3.4424	2.7850	2.7850	2.0898	2.0898
N4	3.5160	2.6292	1.1618		4.5279	3.6188	3.6188	3.1519	3.1519
H5	1.1005	2.1731	3.4424	4.5279		1.7849	1.7849	2.5148	2.5148
H6	1.1005	2.1882	2.7850	3.6188	1.7849		1.7818	2.5450	3.1030
H7	1.1005	2.1882	2.7850	3.6188	1.7849	1.7818		3.1030	2.5450
H8	2.1855	1.1030	2.0898	3.1519	2.5148	2.5450	3.1030		1.7688
H9	2.1855	1.1030	2.0898	3.1519	2.5148	3.1030	2.5450	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.800	C1	C2	H8	110.656
C1	C2	H9	110.656	C2	C1	H5	109.831
C2	C1	H6	111.031	C2	C1	H7	111.031
C2	C3	N4	179.197	C3	C2	H8	107.941
C3	C2	H9	107.941	H5	C1	H6	108.375
H5	C1	H7	108.375	H6	C1	H7	108.109
H8	C2	H9	106.597

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.020
2	C	-0.007
3	C	-0.115
4	N	-0.105
5	H	0.030
6	H	0.045
7	H	0.045
8	H	0.064
9	H	0.064

	x	y	z	Total
	2.160	3.139	0.000	3.810
CHELPG
AIM
ESP

	x	y	z
x	5.554	1.174	0.000
y	1.174	5.951	0.000
z	0.000	0.000	4.187

<r²>	88.679
(<r²>)^1/2	9.417

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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