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	hartrees
Energy at 0K	-171.992310
Energy at 298.15K
HF Energy	-171.992310
Nuclear repulsion energy	103.241723

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'	3173	3039	13.29	69.21	0.71	0.83
2	A'	3084	2954	16.72	32.10	0.06	0.12
3	A'	3081	2951	3.67	176.80	0.04	0.07
4	A'	2396	2294	9.78	61.77	0.25	0.40
5	A'	1504	1440	4.84	8.46	0.73	0.85
6	A'	1468	1406	4.59	14.67	0.70	0.82
7	A'	1411	1351	0.96	1.87	0.68	0.81
8	A'	1345	1288	3.52	4.63	0.59	0.74
9	A'	1094	1048	3.59	4.22	0.12	0.22
10	A'	1038	994	0.49	4.09	0.54	0.70
11	A'	856	820	0.09	4.96	0.14	0.24
12	A'	555	532	0.95	1.41	0.34	0.51
13	A'	213	204	4.32	2.18	0.72	0.84
14	A"	3177	3043	12.10	27.80	0.75	0.86
15	A"	3125	2993	0.87	85.72	0.75	0.86
16	A"	1496	1432	6.35	15.14	0.75	0.86
17	A"	1284	1230	0.03	5.94	0.75	0.86
18	A"	1108	1061	0.25	0.18	0.75	0.86
19	A"	785	752	4.35	0.35	0.75	0.86
20	A"	407	390	0.55	2.27	0.75	0.86
21	A"	223	214	1.07	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.562	0.000
C2	0.000	0.808	0.000
C3	-0.766	-0.431	0.000
N4	-1.360	-1.418	0.000
H5	2.037	1.515	0.000
H6	1.810	-0.001	0.883
H7	1.810	-0.001	-0.883
H8	-0.295	1.389	0.877
H9	-0.295	1.389	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5276	2.4806	3.4849	1.0899	1.0896	1.0896	2.1689	2.1689
C2	1.5276		1.4561	2.6086	2.1566	2.1698	2.1698	1.0926	1.0926
C3	2.4806	1.4561		1.1525	3.4119	2.7560	2.7560	2.0741	2.0741
N4	3.4849	2.6086	1.1525		4.4881	3.5824	3.5824	3.1279	3.1279
H5	1.0899	2.1566	3.4119	4.4881		1.7686	1.7686	2.4953	2.4953
H6	1.0896	2.1698	2.7560	3.5824	1.7686		1.7650	2.5229	3.0756
H7	1.0896	2.1698	2.7560	3.5824	1.7686	1.7650		3.0756	2.5229
H8	2.1689	1.0926	2.0741	3.1279	2.4953	2.5229	3.0756		1.7531
H9	2.1689	1.0926	2.0741	3.1279	2.4953	3.0756	2.5229	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.463	C1	C2	H8	110.642
C1	C2	H9	110.642	C2	C1	H5	109.825
C2	C1	H6	110.897	C2	C1	H7	110.897
C2	C3	N4	179.322	C3	C2	H8	108.091
C3	C2	H9	108.091	H5	C1	H6	108.481
H5	C1	H7	108.481	H6	C1	H7	108.185
H8	C2	H9	106.693

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.405
2	C	-0.340
3	C	0.267
4	N	-0.316
5	H	0.142
6	H	0.156
7	H	0.156
8	H	0.170
9	H	0.170

	x	y	z	Total
	2.240	3.239	0.000	3.938
CHELPG
AIM
ESP

	x	y	z
x	5.524	1.159	0.000
y	1.159	5.913	0.000
z	0.000	0.000	4.215

<r²>	87.231
(<r²>)^1/2	9.340

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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