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	hartrees
Energy at 0K	-172.055144
Energy at 298.15K
HF Energy	-172.055144
Nuclear repulsion energy	103.358283

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'	3165	3165	11.56	65.87	0.68	0.81
2	A'	3091	3091	6.55	53.80	0.13	0.23
3	A'	3084	3084	9.88	212.54	0.01	0.01
4	A'	2421	2421	11.06	72.02	0.20	0.34
5	A'	1510	1510	5.60	3.74	0.74	0.85
6	A'	1479	1479	5.28	9.37	0.72	0.84
7	A'	1420	1420	1.44	0.83	0.27	0.43
8	A'	1354	1354	3.30	2.18	0.50	0.67
9	A'	1102	1102	3.80	4.35	0.11	0.20
10	A'	1035	1035	0.68	4.77	0.44	0.61
11	A'	855	855	0.24	5.82	0.09	0.17
12	A'	560	560	0.75	1.69	0.24	0.39
13	A'	213	213	4.44	2.47	0.73	0.85
14	A"	3166	3166	10.54	20.43	0.75	0.86
15	A"	3128	3128	0.06	81.62	0.75	0.86
16	A"	1502	1502	7.54	7.28	0.75	0.86
17	A"	1294	1294	0.00	3.19	0.75	0.86
18	A"	1120	1120	0.36	0.06	0.75	0.86
19	A"	792	792	3.37	0.29	0.75	0.86
20	A"	401	401	0.46	2.05	0.75	0.86
21	A"	222	222	1.05	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.553	0.000
C2	0.000	0.816	0.000
C3	-0.770	-0.428	0.000
N4	-1.354	-1.414	0.000
H5	2.046	1.498	0.000
H6	1.798	-0.014	0.882
H7	1.798	-0.014	-0.882
H8	-0.294	1.392	0.877
H9	-0.294	1.392	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5294	2.4789	3.4716	1.0881	1.0880	1.0880	2.1716	2.1716
C2	1.5294		1.4625	2.6084	2.1568	2.1678	2.1678	1.0901	1.0901
C3	2.4789	1.4625		1.1459	3.4115	2.7468	2.7468	2.0756	2.0756
N4	3.4716	2.6084	1.1459		4.4765	3.5602	3.5602	3.1250	3.1250
H5	1.0881	2.1568	3.4115	4.4765		1.7675	1.7675	2.5012	2.5012
H6	1.0880	2.1678	2.7468	3.5602	1.7675		1.7636	2.5205	3.0737
H7	1.0880	2.1678	2.7468	3.5602	1.7675	1.7636		3.0737	2.5205
H8	2.1716	1.0901	2.0756	3.1250	2.5012	2.5205	3.0737		1.7548
H9	2.1716	1.0901	2.0756	3.1250	2.5012	3.0737	2.5205	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.877	C1	C2	H8	110.877
C1	C2	H9	110.877	C2	C1	H5	109.824
C2	C1	H6	110.700	C2	C1	H7	110.700
C2	C3	N4	178.880	C3	C2	H8	107.915
C3	C2	H9	107.915	H5	C1	H6	108.633
H5	C1	H7	108.633	H6	C1	H7	108.289
H8	C2	H9	107.192

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

using model chemistry: M06-2X/Def2TZVPP

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	-0.326
2	C	-0.153
3	C	-0.207
4	N	0.026
5	H	0.121
6	H	0.129
7	H	0.129
8	H	0.140
9	H	0.140

	x	y	z	Total
	2.333	3.380	0.000	4.107
CHELPG
AIM
ESP

	x	y	z
x	6.148	1.167	0.000
y	1.167	6.444	0.000
z	0.000	0.000	4.717

<r²>	87.443
(<r²>)^1/2	9.351

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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