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	hartrees
Energy at 0K	-171.704015
Energy at 298.15K
HF Energy	-171.016537
Nuclear repulsion energy	102.888638

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'	3184	3004	11.69	62.01	0.70	0.82
2	A'	3097	2921	5.79	77.41	0.08	0.15
3	A'	3088	2914	11.60	188.70	0.00	0.01
4	A'	2202	2077	0.12	61.10	0.17	0.28
5	A'	1526	1439	5.30	2.66	0.73	0.85
6	A'	1491	1407	5.55	7.13	0.72	0.84
7	A'	1426	1345	1.56	0.81	0.26	0.41
8	A'	1356	1279	3.12	2.25	0.40	0.57
9	A'	1103	1041	3.30	6.09	0.10	0.19
10	A'	1037	978	0.49	3.93	0.45	0.62
11	A'	852	804	0.06	6.27	0.06	0.11
12	A'	537	507	0.54	1.15	0.16	0.28
13	A'	205	194	4.08	1.85	0.72	0.83
14	A"	3187	3007	10.07	21.08	0.75	0.86
15	A"	3146	2968	0.17	74.71	0.75	0.86
16	A"	1518	1432	7.75	4.97	0.75	0.86
17	A"	1300	1226	0.00	1.94	0.75	0.86
18	A"	1120	1057	0.48	0.09	0.75	0.86
19	A"	791	747	2.61	0.32	0.75	0.86
20	A"	379	358	0.28	1.12	0.75	0.86
21	A"	228	215	1.07	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.556	0.000
C2	0.000	0.822	0.000
C3	-0.766	-0.422	0.000
N4	-1.357	-1.431	0.000
H5	2.048	1.499	0.000
H6	1.797	-0.011	0.882
H7	1.797	-0.011	-0.882
H8	-0.290	1.400	0.877
H9	-0.290	1.400	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5294	2.4739	3.4851	1.0878	1.0876	1.0876	2.1699	2.1699
C2	1.5294		1.4607	2.6300	2.1572	2.1676	2.1676	1.0901	1.0901
C3	2.4739	1.4607		1.1694	3.4075	2.7414	2.7414	2.0774	2.0774
N4	3.4851	2.6300	1.1694		4.4923	3.5693	3.5693	3.1501	3.1501
H5	1.0878	2.1572	3.4075	4.4923		1.7664	1.7664	2.4994	2.4994
H6	1.0876	2.1676	2.7414	3.5693	1.7664		1.7631	2.5190	3.0723
H7	1.0876	2.1676	2.7414	3.5693	1.7664	1.7631		3.0723	2.5190
H8	2.1699	1.0901	2.0774	3.1501	2.4994	2.5190	3.0723		1.7547
H9	2.1699	1.0901	2.0774	3.1501	2.4994	3.0723	2.5190	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.637	C1	C2	H8	110.748
C1	C2	H9	110.748	C2	C1	H5	109.877
C2	C1	H6	110.711	C2	C1	H7	110.711
C2	C3	N4	178.692	C3	C2	H8	108.179
C3	C2	H9	108.179	H5	C1	H6	108.587
H5	C1	H7	108.587	H6	C1	H7	108.304
H8	C2	H9	107.188

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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