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	hartrees
Energy at 0K	-171.724076
Energy at 298.15K
HF Energy	-171.020652
Nuclear repulsion energy	102.860062

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'	3181	3181	11.54	61.24	0.69	0.82
2	A'	3098	3098	5.59	93.39	0.07	0.13
3	A'	3086	3086	11.98	198.46	0.00	0.01
4	A'	2193	2193	0.10	63.95	0.15	0.26
5	A'	1525	1525	4.88	2.58	0.74	0.85
6	A'	1493	1493	5.24	7.14	0.70	0.83
7	A'	1424	1424	1.49	0.60	0.31	0.47
8	A'	1355	1355	3.12	2.18	0.39	0.56
9	A'	1105	1105	3.25	6.13	0.10	0.19
10	A'	1038	1038	0.41	3.96	0.45	0.62
11	A'	852	852	0.06	6.71	0.05	0.10
12	A'	534	534	0.52	1.09	0.13	0.23
13	A'	203	203	4.06	1.70	0.71	0.83
14	A"	3184	3184	9.99	19.28	0.75	0.86
15	A"	3146	3146	0.10	75.80	0.75	0.86
16	A"	1519	1519	7.39	4.67	0.75	0.86
17	A"	1303	1303	0.00	1.75	0.75	0.86
18	A"	1123	1123	0.51	0.11	0.75	0.86
19	A"	793	793	2.59	0.30	0.75	0.86
20	A"	375	375	0.28	0.91	0.75	0.86
21	A"	224	224	1.07	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.556	0.000
C2	0.000	0.823	0.000
C3	-0.767	-0.421	0.000
N4	-1.356	-1.432	0.000
H5	2.048	1.499	0.000
H6	1.795	-0.011	0.882
H7	1.795	-0.011	-0.882
H8	-0.290	1.401	0.878
H9	-0.290	1.401	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5294	2.4736	3.4852	1.0880	1.0878	1.0878	2.1696	2.1696
C2	1.5294		1.4611	2.6317	2.1570	2.1670	2.1670	1.0899	1.0899
C3	2.4736	1.4611		1.1708	3.4073	2.7400	2.7400	2.0774	2.0774
N4	3.4852	2.6317	1.1708		4.4928	3.5678	3.5678	3.1517	3.1517
H5	1.0880	2.1570	3.4073	4.4928		1.7673	1.7673	2.4991	2.4991
H6	1.0878	2.1670	2.7400	3.5678	1.7673		1.7638	2.5178	3.0717
H7	1.0878	2.1670	2.7400	3.5678	1.7673	1.7638		3.0717	2.5178
H8	2.1696	1.0899	2.0774	3.1517	2.4991	2.5178	3.0717		1.7554
H9	2.1696	1.0899	2.0774	3.1517	2.4991	3.0717	2.5178	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.597	C1	C2	H8	110.740
C1	C2	H9	110.740	C2	C1	H5	109.848
C2	C1	H6	110.658	C2	C1	H7	110.658
C2	C3	N4	178.605	C3	C2	H8	108.165
C3	C2	H9	108.165	H5	C1	H6	108.639
H5	C1	H7	108.639	H6	C1	H7	108.340
H8	C2	H9	107.278

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

using model chemistry: MP2/daug-cc-pVTZ

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: MP2/daug-cc-pVTZ

States and conformations

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