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	hartrees
Energy at 0K	-171.488812
Energy at 298.15K
HF Energy	-170.975154
Nuclear repulsion energy	102.633366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2989	18.34
2	A'	3171	2923	6.63
3	A'	3152	2906	18.75
4	A'	2457	2265	4.57
5	A'	1543	1422	4.61
6	A'	1516	1398	3.76
7	A'	1465	1351	0.54
8	A'	1403	1293	5.40
9	A'	1137	1048	2.86
10	A'	1069	985	1.35
11	A'	874	805	1.11
12	A'	562	518	0.71
13	A'	220	203	4.14
14	A"	3248	2994	17.89
15	A"	3218	2966	0.60
16	A"	1534	1414	6.45
17	A"	1331	1227	0.00
18	A"	1152	1061	0.51
19	A"	812	749	2.70
20	A"	407	376	0.40
21	A"	236	218	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.572	0.000
C2	0.000	0.818	0.000
C3	-0.769	-0.440	0.000
N4	-1.361	-1.434	0.000
H5	2.044	1.530	0.000
H6	1.815	0.006	0.889
H7	1.815	0.006	-0.889
H8	-0.301	1.396	0.883
H9	-0.301	1.396	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5320	2.4957	3.5038	1.0963	1.0963	1.0963	2.1783	2.1783
C2	1.5320		1.4746	2.6311	2.1646	2.1781	2.1781	1.0970	1.0970
C3	2.4957	1.4746		1.1566	3.4348	2.7691	2.7691	2.0899	2.0899
N4	3.5038	2.6311	1.1566		4.5144	3.5985	3.5985	3.1476	3.1476
H5	1.0963	2.1646	3.4348	4.5144		1.7795	1.7795	2.5093	2.5093
H6	1.0963	2.1781	2.7691	3.5985	1.7795		1.7771	2.5317	3.0899
H7	1.0963	2.1781	2.7691	3.5985	1.7795	1.7771		3.0899	2.5317
H8	2.1783	1.0970	2.0899	3.1476	2.5093	2.5317	3.0899		1.7657
H9	2.1783	1.0970	2.0899	3.1476	2.5093	3.0899	2.5317	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.204	C1	C2	H8	110.816
C1	C2	H9	110.816	C2	C1	H5	109.783
C2	C1	H6	110.847	C2	C1	H7	110.847
C2	C3	N4	179.309	C3	C2	H8	107.813
C3	C2	H9	107.813	H5	C1	H6	108.501
H5	C1	H7	108.501	H6	C1	H7	108.290
H8	C2	H9	107.174

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

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

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