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	hartrees
Energy at 0K	-172.062837
Energy at 298.15K
HF Energy	-172.062837
Nuclear repulsion energy	103.214969

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'	3131	3022	14.00	67.46	0.70	0.83
2	A'	3055	2948	17.16	56.78	0.04	0.08
3	A'	3051	2945	3.57	246.64	0.02	0.04
4	A'	2360	2278	12.36	94.46	0.16	0.27
5	A'	1498	1446	5.91	2.92	0.73	0.84
6	A'	1463	1412	6.17	7.90	0.66	0.80
7	A'	1410	1361	1.63	0.46	0.56	0.71
8	A'	1343	1296	3.02	2.96	0.43	0.60
9	A'	1091	1053	3.77	4.94	0.12	0.21
10	A'	1025	989	0.33	3.87	0.41	0.58
11	A'	847	818	0.05	5.77	0.07	0.13
12	A'	552	533	0.87	1.42	0.15	0.26
13	A'	212	205	4.36	1.96	0.71	0.83
14	A"	3136	3027	12.91	25.30	0.75	0.86
15	A"	3087	2980	0.40	80.79	0.75	0.86
16	A"	1490	1438	7.98	5.02	0.75	0.86
17	A"	1285	1240	0.01	1.91	0.75	0.86
18	A"	1109	1070	0.43	0.10	0.75	0.86
19	A"	786	758	3.92	0.39	0.75	0.86
20	A"	394	380	0.40	1.24	0.75	0.86
21	A"	217	210	1.06	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.564	0.000
C2	0.000	0.806	0.000
C3	-0.767	-0.432	0.000
N4	-1.362	-1.417	0.000
H5	2.038	1.518	0.000
H6	1.815	0.002	0.882
H7	1.815	0.002	-0.882
H8	-0.298	1.386	0.877
H9	-0.298	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5296	2.4858	3.4891	1.0901	1.0895	1.0895	2.1712	2.1712
C2	1.5296		1.4568	2.6074	2.1584	2.1724	2.1724	1.0927	1.0927
C3	2.4858	1.4568		1.1506	3.4162	2.7633	2.7633	2.0723	2.0723
N4	3.4891	2.6074	1.1506		4.4913	3.5896	3.5896	3.1239	3.1239
H5	1.0901	2.1584	3.4162	4.4913		1.7680	1.7680	2.4983	2.4983
H6	1.0895	2.1724	2.7633	3.5896	1.7680		1.7650	2.5254	3.0780
H7	1.0895	2.1724	2.7633	3.5896	1.7680	1.7650		3.0780	2.5254
H8	2.1712	1.0927	2.0723	3.1239	2.4983	2.5254	3.0780		1.7543
H9	2.1712	1.0927	2.0723	3.1239	2.4983	3.0780	2.5254	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.667	C1	C2	H8	110.677
C1	C2	H9	110.677	C2	C1	H5	109.819
C2	C1	H6	110.965	C2	C1	H7	110.965
C2	C3	N4	179.320	C3	C2	H8	107.898
C3	C2	H9	107.898	H5	C1	H6	108.412
H5	C1	H7	108.412	H6	C1	H7	108.188
H8	C2	H9	106.789

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.659
2	C	-0.068
3	C	0.232
4	N	-0.537
5	H	0.205
6	H	0.219
7	H	0.219
8	H	0.194
9	H	0.194

	x	y	z	Total
	2.367	3.413	0.000	4.154
CHELPG
AIM
ESP

	x	y	z
x	6.637	1.177	0.000
y	1.177	6.816	0.000
z	0.000	0.000	5.099

<r²>	87.755
(<r²>)^1/2	9.368

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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