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	hartrees
Energy at 0K	-171.894411
Energy at 298.15K
HF Energy	-171.700762
Nuclear repulsion energy	102.288777

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'	3166	3034	16.17	78.93	0.72	0.83
2	A'	3082	2954	6.98	131.91	0.07	0.12
3	A'	3077	2950	17.99	110.43	0.01	0.02
4	A'	2294	2199	1.74	51.69	0.26	0.41
5	A'	1496	1434	4.77	7.93	0.74	0.85
6	A'	1464	1404	4.10	15.23	0.72	0.84
7	A'	1413	1354	0.45	1.57	0.49	0.66
8	A'	1351	1295	4.67	3.15	0.52	0.68
9	A'	1098	1052	3.03	4.22	0.15	0.26
10	A'	1037	994	0.62	4.81	0.52	0.69
11	A'	851	816	0.24	5.32	0.14	0.24
12	A'	541	518	0.81	1.50	0.34	0.50
13	A'	211	202	3.31	2.53	0.73	0.84
14	A"	3170	3038	15.25	31.27	0.75	0.86
15	A"	3125	2996	1.50	100.49	0.75	0.86
16	A"	1487	1425	6.59	14.53	0.75	0.86
17	A"	1289	1236	0.00	5.11	0.75	0.86
18	A"	1111	1065	0.59	0.15	0.75	0.86
19	A"	791	759	3.24	0.36	0.75	0.86
20	A"	390	374	0.10	2.48	0.75	0.86
21	A"	228	219	0.77	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.574	0.000
C2	0.000	0.817	0.000
C3	-0.769	-0.435	0.000
N4	-1.367	-1.441	0.000
H5	2.047	1.536	0.000
H6	1.822	0.007	0.890
H7	1.822	0.007	-0.890
H8	-0.301	1.400	0.884
H9	-0.301	1.400	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5348	2.4979	3.5170	1.0992	1.0991	1.0991	2.1823	2.1823
C2	1.5348		1.4694	2.6391	2.1701	2.1836	2.1836	1.1012	1.1012
C3	2.4979	1.4694		1.1697	3.4381	2.7757	2.7757	2.0906	2.0906
N4	3.5170	2.6391	1.1697		4.5299	3.6139	3.6139	3.1608	3.1608
H5	1.0992	2.1701	3.4381	4.5299		1.7835	1.7835	2.5126	2.5126
H6	1.0991	2.1836	2.7757	3.6139	1.7835		1.7805	2.5390	3.0976
H7	1.0991	2.1836	2.7757	3.6139	1.7835	1.7805		3.0976	2.5390
H8	2.1823	1.1012	2.0906	3.1608	2.5126	2.5390	3.0976		1.7682
H9	2.1823	1.1012	2.0906	3.1608	2.5126	3.0976	2.5390	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.483	C1	C2	H8	110.690
C1	C2	H9	110.690	C2	C1	H5	109.848
C2	C1	H6	110.916	C2	C1	H7	110.916
C2	C3	N4	179.149	C3	C2	H8	107.973
C3	C2	H9	107.973	H5	C1	H6	108.447
H5	C1	H7	108.447	H6	C1	H7	108.187
H8	C2	H9	106.810

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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