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	hartrees
Energy at 0K	-172.080341
Energy at 298.15K
HF Energy	-172.080341
Nuclear repulsion energy	102.779561

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'	3130	3020	16.57	69.88	0.71	0.83
2	A'	3054	2947	17.80	71.43	0.02	0.03
3	A'	3047	2940	5.51	138.30	0.06	0.11
4	A'	2363	2280	8.13	62.34	0.25	0.40
5	A'	1505	1452	4.23	8.18	0.73	0.84
6	A'	1471	1419	3.74	16.00	0.70	0.82
7	A'	1415	1366	0.55	1.73	0.72	0.84
8	A'	1346	1299	4.01	5.62	0.60	0.75
9	A'	1091	1053	3.40	3.10	0.10	0.18
10	A'	1016	981	0.19	5.43	0.44	0.62
11	A'	841	812	0.17	4.91	0.15	0.25
12	A'	552	533	0.89	1.43	0.31	0.47
13	A'	215	207	4.33	2.22	0.72	0.84
14	A"	3135	3025	15.84	28.42	0.75	0.86
15	A"	3082	2974	1.75	87.34	0.75	0.86
16	A"	1496	1444	5.53	15.52	0.75	0.86
17	A"	1286	1241	0.01	6.39	0.75	0.86
18	A"	1114	1075	0.23	0.20	0.75	0.86
19	A"	790	762	3.61	0.35	0.75	0.86
20	A"	404	390	0.60	2.31	0.75	0.86
21	A"	223	215	1.11	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.563	0.000
C2	0.000	0.810	0.000
C3	-0.771	-0.433	0.000
N4	-1.370	-1.421	0.000
H5	2.049	1.519	0.000
H6	1.822	-0.002	0.885
H7	1.822	-0.002	-0.885
H8	-0.293	1.395	0.879
H9	-0.293	1.395	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5385	2.4969	3.5041	1.0932	1.0927	1.0927	2.1790	2.1790
C2	1.5385		1.4628	2.6183	2.1683	2.1819	2.1819	1.0956	1.0956
C3	2.4969	1.4628		1.1556	3.4298	2.7736	2.7736	2.0835	2.0835
N4	3.5041	2.6183	1.1556		4.5092	3.6033	3.6033	3.1403	3.1403
H5	1.0932	2.1683	3.4298	4.5092		1.7737	1.7737	2.5053	2.5053
H6	1.0927	2.1819	2.7736	3.6033	1.7737		1.7702	2.5346	3.0879
H7	1.0927	2.1819	2.7736	3.6033	1.7737	1.7702		3.0879	2.5346
H8	2.1790	1.0956	2.0835	3.1403	2.5053	2.5346	3.0879		1.7577
H9	2.1790	1.0956	2.0835	3.1403	2.5053	3.0879	2.5346	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.571	C1	C2	H8	110.498
C1	C2	H9	110.498	C2	C1	H5	109.801
C2	C1	H6	110.909	C2	C1	H7	110.909
C2	C3	N4	179.370	C3	C2	H8	108.194
C3	C2	H9	108.194	H5	C1	H6	108.474
H5	C1	H7	108.474	H6	C1	H7	108.197
H8	C2	H9	106.671

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

using model chemistry: B3LYPultrafine/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	-0.373
2	C	-0.307
3	C	0.256
4	N	-0.303
5	H	0.129
6	H	0.144
7	H	0.144
8	H	0.155
9	H	0.155

	x	y	z	Total
	2.237	3.223	0.000	3.923
CHELPG
AIM
ESP

	x	y	z
x	5.559	1.176	0.000
y	1.176	5.940	0.000
z	0.000	0.000	4.232

<r²>	88.088
(<r²>)^1/2	9.385

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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