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	hartrees
Energy at 0K	-171.644846
Energy at 298.15K
HF Energy	-171.016448
Nuclear repulsion energy	102.838764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3019	22.64
2	A'	3096	2958	8.25
3	A'	3079	2941	17.91
4	A'	2347	2242	1.44
5	A'	1529	1460	4.71
6	A'	1506	1439	4.03
7	A'	1454	1389	0.91
8	A'	1388	1326	3.53
9	A'	1117	1067	2.94
10	A'	1036	990	0.76
11	A'	848	811	0.82
12	A'	541	517	0.56
13	A'	209	199	4.06
14	A"	3165	3023	23.31
15	A"	3136	2996	0.33
16	A"	1524	1456	6.20
17	A"	1309	1251	0.14
18	A"	1138	1088	0.55
19	A"	804	768	1.28
20	A"	381	364	0.28
21	A"	227	217	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.563	0.000
C2	0.000	0.820	0.000
C3	-0.772	-0.431	0.000
N4	-1.358	-1.429	0.000
H5	2.047	1.513	0.000
H6	1.806	-0.003	0.884
H7	1.806	-0.003	-0.884
H8	-0.293	1.395	0.880
H9	-0.293	1.395	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5327	2.4898	3.4929	1.0908	1.0905	1.0905	2.1733	2.1733
C2	1.5327		1.4699	2.6272	2.1613	2.1730	2.1730	1.0916	1.0916
C3	2.4898	1.4699		1.1575	3.4242	2.7589	2.7589	2.0829	2.0829
N4	3.4929	2.6272	1.1575		4.5001	3.5817	3.5817	3.1439	3.1439
H5	1.0908	2.1613	3.4242	4.5001		1.7713	1.7713	2.5034	2.5034
H6	1.0905	2.1730	2.7589	3.5817	1.7713		1.7680	2.5228	3.0784
H7	1.0905	2.1730	2.7589	3.5817	1.7713	1.7680		3.0784	2.5228
H8	2.1733	1.0916	2.0829	3.1439	2.5034	2.5228	3.0784		1.7602
H9	2.1733	1.0916	2.0829	3.1439	2.5034	3.0784	2.5228	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.018	C1	C2	H8	110.694
C1	C2	H9	110.694	C2	C1	H5	109.791
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	N4	178.769	C3	C2	H8	107.902
C3	C2	H9	107.902	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	108.321
H8	C2	H9	107.458

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

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

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