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	hartrees
Energy at 0K	-171.970036
Energy at 298.15K
HF Energy	-171.750475
Nuclear repulsion energy	102.967252

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'	3154	3009	18.72	70.83	0.70	0.83
2	A'	3081	2940	8.45	86.54	0.10	0.18
3	A'	3075	2935	15.80	179.36	0.01	0.02
4	A'	2302	2197	2.96	64.52	0.21	0.35
5	A'	1523	1454	6.18	5.57	0.75	0.86
6	A'	1494	1426	5.77	12.34	0.74	0.85
7	A'	1439	1373	1.46	1.21	0.24	0.39
8	A'	1370	1307	2.95	2.87	0.60	0.75
9	A'	1108	1057	3.70	2.69	0.14	0.24
10	A'	1026	979	0.45	6.68	0.41	0.58
11	A'	846	808	0.24	5.22	0.13	0.23
12	A'	546	521	0.88	2.27	0.28	0.44
13	A'	211	202	3.87	3.22	0.74	0.85
14	A"	3159	3015	17.95	23.80	0.75	0.86
15	A"	3119	2976	0.73	92.18	0.75	0.86
16	A"	1517	1448	7.99	10.13	0.75	0.86
17	A"	1304	1245	0.02	5.45	0.75	0.86
18	A"	1130	1079	0.45	0.16	0.75	0.86
19	A"	801	764	2.44	0.26	0.75	0.86
20	A"	386	368	0.18	3.07	0.75	0.86
21	A"	226	216	0.94	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.564	0.000
C2	0.000	0.812	0.000
C3	-0.768	-0.431	0.000
N4	-1.364	-1.424	0.000
H5	2.042	1.516	0.000
H6	1.813	0.002	0.882
H7	1.813	0.002	-0.882
H8	-0.294	1.390	0.877
H9	-0.294	1.390	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5326	2.4886	3.4966	1.0889	1.0884	1.0884	2.1712	2.1712
C2	1.5326		1.4615	2.6194	2.1599	2.1729	2.1729	1.0906	1.0906
C3	2.4886	1.4615		1.1580	3.4189	2.7623	2.7623	2.0760	2.0760
N4	3.4966	2.6194	1.1580		4.4992	3.5923	3.5923	3.1356	3.1356
H5	1.0889	2.1599	3.4189	4.4992		1.7668	1.7668	2.4986	2.4986
H6	1.0884	2.1729	2.7623	3.5923	1.7668		1.7641	2.5231	3.0758
H7	1.0884	2.1729	2.7623	3.5923	1.7668	1.7641		3.0758	2.5231
H8	2.1712	1.0906	2.0760	3.1356	2.4986	2.5231	3.0758		1.7543
H9	2.1712	1.0906	2.0760	3.1356	2.4986	3.0758	2.5231	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.417	C1	C2	H8	110.592
C1	C2	H9	110.592	C2	C1	H5	109.799
C2	C1	H6	110.868	C2	C1	H7	110.868
C2	C3	N4	179.209	C3	C2	H8	107.981
C3	C2	H9	107.981	H5	C1	H6	108.478
H5	C1	H7	108.478	H6	C1	H7	108.277
H8	C2	H9	107.078

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

using model chemistry: B2PLYP=FULL/TZVP

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

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

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