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	hartrees
Energy at 0K	-171.765061
Energy at 298.15K
HF Energy	-171.030653
Nuclear repulsion energy	103.060751

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'	3190	3025	11.07	62.58	0.70	0.82
2	A'	3104	2944	5.69	82.02	0.08	0.15
3	A'	3093	2934	11.25	190.99	0.00	0.01
4	A'	2208	2095	0.04	53.30	0.19	0.32
5	A'	1522	1443	5.15	3.30	0.74	0.85
6	A'	1488	1411	5.33	7.98	0.70	0.82
7	A'	1423	1349	1.64	0.78	0.23	0.37
8	A'	1354	1285	2.94	2.17	0.39	0.56
9	A'	1104	1047	3.28	5.39	0.11	0.20
10	A'	1039	986	0.48	4.00	0.45	0.62
11	A'	855	811	0.05	5.84	0.07	0.13
12	A'	538	510	0.53	1.23	0.19	0.32
13	A'	206	195	3.98	1.96	0.73	0.84
14	A"	3192	3028	9.64	21.13	0.75	0.86
15	A"	3153	2990	0.13	77.39	0.75	0.86
16	A"	1515	1437	7.49	5.84	0.75	0.86
17	A"	1301	1234	0.00	2.19	0.75	0.86
18	A"	1121	1063	0.50	0.09	0.75	0.86
19	A"	792	751	2.79	0.29	0.75	0.86
20	A"	379	360	0.27	1.31	0.75	0.86
21	A"	224	213	1.03	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.555	0.000
C2	0.000	0.821	0.000
C3	-0.766	-0.421	0.000
N4	-1.354	-1.429	0.000
H5	2.045	1.497	0.000
H6	1.793	-0.011	0.880
H7	1.793	-0.011	-0.880
H8	-0.289	1.398	0.876
H9	-0.289	1.398	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5266	2.4702	3.4788	1.0861	1.0859	1.0859	2.1660	2.1660
C2	1.5266		1.4586	2.6257	2.1539	2.1637	2.1637	1.0882	1.0882
C3	2.4702	1.4586		1.1673	3.4026	2.7370	2.7370	2.0742	2.0742
N4	3.4788	2.6257	1.1673		4.4848	3.5623	3.5623	3.1453	3.1453
H5	1.0861	2.1539	3.4026	4.4848		1.7639	1.7639	2.4953	2.4953
H6	1.0859	2.1637	2.7370	3.5623	1.7639		1.7600	2.5146	3.0669
H7	1.0859	2.1637	2.7370	3.5623	1.7639	1.7600		3.0669	2.5146
H8	2.1660	1.0882	2.0742	3.1453	2.4953	2.5146	3.0669		1.7515
H9	2.1660	1.0882	2.0742	3.1453	2.4953	3.0669	2.5146	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.664	C1	C2	H8	110.743
C1	C2	H9	110.743	C2	C1	H5	109.909
C2	C1	H6	110.700	C2	C1	H7	110.700
C2	C3	N4	178.583	C3	C2	H8	108.179
C3	C2	H9	108.179	H5	C1	H6	108.600
H5	C1	H7	108.600	H6	C1	H7	108.268
H8	C2	H9	107.171

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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ

States and conformations

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