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	hartrees
Energy at 0K	-171.867951
Energy at 298.15K
HF Energy	-171.867951
Nuclear repulsion energy	102.851216

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'	3169	3028	13.99	80.79	0.70	0.83
2	A'	3083	2945	11.41	31.70	0.25	0.41
3	A'	3080	2943	11.54	233.19	0.01	0.02
4	A'	2386	2279	13.09	86.70	0.20	0.34
5	A'	1506	1439	7.99	6.09	0.72	0.84
6	A'	1471	1406	7.05	11.73	0.74	0.85
7	A'	1420	1357	3.10	2.20	0.36	0.53
8	A'	1350	1289	2.95	3.69	0.62	0.77
9	A'	1099	1050	4.77	4.67	0.14	0.24
10	A'	1039	992	0.77	4.82	0.50	0.66
11	A'	856	818	0.04	4.81	0.13	0.23
12	A'	552	527	1.17	2.39	0.33	0.50
13	A'	212	203	3.91	3.37	0.74	0.85
14	A"	3175	3033	12.33	29.73	0.75	0.86
15	A"	3127	2988	0.38	92.44	0.75	0.86
16	A"	1500	1433	10.24	11.06	0.75	0.86
17	A"	1287	1229	0.02	4.94	0.75	0.86
18	A"	1111	1062	0.54	0.07	0.75	0.86
19	A"	790	755	4.14	0.43	0.75	0.86
20	A"	396	378	0.09	3.30	0.75	0.86
21	A"	224	214	0.85	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.568	0.000
C2	0.000	0.811	0.000
C3	-0.766	-0.433	0.000
N4	-1.364	-1.427	0.000
H5	2.040	1.526	0.000
H6	1.818	0.006	0.885
H7	1.818	0.006	-0.885
H8	-0.300	1.390	0.880
H9	-0.300	1.390	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5308	2.4883	3.5000	1.0934	1.0928	1.0928	2.1753	2.1753
C2	1.5308		1.4609	2.6207	2.1614	2.1762	2.1762	1.0958	1.0958
C3	2.4883	1.4609		1.1599	3.4221	2.7666	2.7666	2.0778	2.0778
N4	3.5000	2.6207	1.1599		4.5060	3.5999	3.5999	3.1377	3.1377
H5	1.0934	2.1614	3.4221	4.5060		1.7730	1.7730	2.5033	2.5033
H6	1.0928	2.1762	2.7666	3.5999	1.7730		1.7708	2.5302	3.0853
H7	1.0928	2.1762	2.7666	3.5999	1.7730	1.7708		3.0853	2.5302
H8	2.1753	1.0958	2.0778	3.1377	2.5033	2.5302	3.0853		1.7603
H9	2.1753	1.0958	2.0778	3.1377	2.5033	3.0853	2.5302	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.534	C1	C2	H8	110.733
C1	C2	H9	110.733	C2	C1	H5	109.779
C2	C1	H6	110.986	C2	C1	H7	110.986
C2	C3	N4	179.369	C3	C2	H8	107.871
C3	C2	H9	107.871	H5	C1	H6	108.388
H5	C1	H7	108.388	H6	C1	H7	108.230
H8	C2	H9	106.873

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.526
2	C	-0.233
3	C	0.238
4	N	-0.473
5	H	0.182
6	H	0.191
7	H	0.191
8	H	0.215
9	H	0.215

	x	y	z	Total
	2.362	3.449	0.000	4.180
CHELPG
AIM
ESP

	x	y	z
x	5.929	1.298	0.000
y	1.298	6.489	0.000
z	0.000	0.000	4.512

<r²>	88.304
(<r²>)^1/2	9.397

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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