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	hartrees
Energy at 0K	-171.873323
Energy at 298.15K
HF Energy	-171.690925
Nuclear repulsion energy	102.503600

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'	3178	3017	18.34	71.56	0.72	0.84
2	A'	3099	2942	18.71	54.52	0.03	0.05
3	A'	3096	2939	5.27	148.77	0.06	0.11
4	A'	2307	2190	1.75	48.19	0.28	0.44
5	A'	1554	1475	5.22	10.02	0.73	0.85
6	A'	1524	1447	4.03	19.16	0.72	0.84
7	A'	1462	1388	1.07	2.65	0.67	0.80
8	A'	1386	1316	3.49	5.81	0.61	0.76
9	A'	1118	1061	4.46	3.19	0.16	0.27
10	A'	1037	984	0.46	5.77	0.49	0.66
11	A'	853	810	0.26	5.08	0.18	0.31
12	A'	544	517	0.93	1.78	0.40	0.57
13	A'	212	201	4.11	2.83	0.73	0.84
14	A"	3185	3023	17.78	29.97	0.75	0.86
15	A"	3136	2977	2.16	90.47	0.75	0.86
16	A"	1547	1468	6.76	19.20	0.75	0.86
17	A"	1318	1251	0.01	8.74	0.75	0.86
18	A"	1143	1085	0.25	0.19	0.75	0.86
19	A"	808	767	3.67	0.31	0.75	0.86
20	A"	390	371	0.36	3.29	0.75	0.86
21	A"	230	218	1.07	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.570	0.000
C2	0.000	0.816	0.000
C3	-0.769	-0.434	0.000
N4	-1.368	-1.436	0.000
H5	2.045	1.526	0.000
H6	1.818	0.007	0.885
H7	1.818	0.007	-0.885
H8	-0.294	1.398	0.879
H9	-0.294	1.398	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5356	2.4951	3.5128	1.0926	1.0918	1.0918	2.1758	2.1758
C2	1.5356		1.4676	2.6353	2.1648	2.1785	2.1785	1.0944	1.0944
C3	2.4951	1.4676		1.1677	3.4289	2.7695	2.7695	2.0868	2.0868
N4	3.5128	2.6353	1.1677		4.5191	3.6081	3.6081	3.1558	3.1558
H5	1.0926	2.1648	3.4289	4.5191		1.7724	1.7724	2.5024	2.5024
H6	1.0918	2.1785	2.7695	3.6081	1.7724		1.7698	2.5298	3.0840
H7	1.0918	2.1785	2.7695	3.6081	1.7724	1.7698		3.0840	2.5298
H8	2.1758	1.0944	2.0868	3.1558	2.5024	2.5298	3.0840		1.7579
H9	2.1758	1.0944	2.0868	3.1558	2.5024	3.0840	2.5298	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.344	C1	C2	H8	110.526
C1	C2	H9	110.526	C2	C1	H5	109.763
C2	C1	H6	110.889	C2	C1	H7	110.889
C2	C3	N4	179.308	C3	C2	H8	108.194
C3	C2	H9	108.194	H5	C1	H6	108.467
H5	C1	H7	108.467	H6	C1	H7	108.290
H8	C2	H9	106.861

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

using model chemistry: B2PLYP/6-31G*

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	-0.460
2	C	-0.356
3	C	0.312
4	N	-0.427
5	H	0.169
6	H	0.178
7	H	0.178
8	H	0.203
9	H	0.203

	x	y	z	Total
	2.191	3.203	0.000	3.880
CHELPG
AIM
ESP

	x	y	z
x	5.121	1.190	0.000
y	1.190	5.697	0.000
z	0.000	0.000	3.940

<r²>	88.529
(<r²>)^1/2	9.409

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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