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	hartrees
Energy at 0K	-172.003120
Energy at 298.15K
HF Energy	-171.750998
Nuclear repulsion energy	103.077647

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'	3146	3146	15.89	66.85	0.70	0.82
2	A'	3071	3071	9.99	37.50	0.18	0.30
3	A'	3069	3069	11.10	236.97	0.01	0.01
4	A'	2292	2292	4.36	79.14	0.16	0.28
5	A'	1522	1522	5.50	2.69	0.72	0.84
6	A'	1491	1491	5.46	7.63	0.71	0.83
7	A'	1431	1431	1.31	0.65	0.34	0.51
8	A'	1360	1360	3.43	2.80	0.40	0.57
9	A'	1102	1102	3.47	4.99	0.11	0.19
10	A'	1026	1026	0.37	4.96	0.40	0.57
11	A'	846	846	0.15	6.18	0.07	0.13
12	A'	547	547	0.71	1.43	0.16	0.28
13	A'	212	212	4.37	2.05	0.71	0.83
14	A"	3151	3151	14.53	22.45	0.75	0.86
15	A"	3108	3108	0.47	80.70	0.75	0.86
16	A"	1515	1515	7.64	5.10	0.75	0.86
17	A"	1300	1300	0.00	2.04	0.75	0.86
18	A"	1123	1123	0.38	0.08	0.75	0.86
19	A"	795	795	2.87	0.38	0.75	0.86
20	A"	388	388	0.43	1.40	0.75	0.86
21	A"	225	225	1.10	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.562	0.000
C2	0.000	0.812	0.000
C3	-0.767	-0.430	0.000
N4	-1.362	-1.422	0.000
H5	2.042	1.511	0.000
H6	1.810	-0.001	0.881
H7	1.810	-0.001	-0.881
H8	-0.294	1.390	0.876
H9	-0.294	1.390	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5314	2.4848	3.4913	1.0875	1.0871	1.0871	2.1702	2.1702
C2	1.5314		1.4603	2.6167	2.1584	2.1710	2.1710	1.0896	1.0896
C3	2.4848	1.4603		1.1565	3.4148	2.7577	2.7577	2.0747	2.0747
N4	3.4913	2.6167	1.1565		4.4934	3.5862	3.5862	3.1331	3.1331
H5	1.0875	2.1584	3.4148	4.4934		1.7645	1.7645	2.4978	2.4978
H6	1.0871	2.1710	2.7577	3.5862	1.7645		1.7617	2.5221	3.0736
H7	1.0871	2.1710	2.7577	3.5862	1.7645	1.7617		3.0736	2.5221
H8	2.1702	1.0896	2.0747	3.1331	2.4978	2.5221	3.0736		1.7517
H9	2.1702	1.0896	2.0747	3.1331	2.4978	3.0736	2.5221	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.294	C1	C2	H8	110.654
C1	C2	H9	110.654	C2	C1	H5	109.843
C2	C1	H6	110.876	C2	C1	H7	110.876
C2	C3	N4	179.240	C3	C2	H8	108.025
C3	C2	H9	108.025	H5	C1	H6	108.465
H5	C1	H7	108.465	H6	C1	H7	108.241
H8	C2	H9	106.988

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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