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	hartrees
Energy at 0K	-171.875707
Energy at 298.15K
HF Energy	-171.875707
Nuclear repulsion energy	102.808970

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'	3164	3042	14.17	68.97	0.70	0.82
2	A'	3077	2958	8.02	78.00	0.08	0.16
3	A'	3072	2954	13.11	226.79	0.00	0.01
4	A'	2374	2283	12.56	92.97	0.17	0.29
5	A'	1475	1419	5.81	2.97	0.73	0.84
6	A'	1442	1387	6.04	7.88	0.68	0.81
7	A'	1393	1340	2.01	0.85	0.40	0.58
8	A'	1330	1279	3.58	2.57	0.41	0.58
9	A'	1091	1049	3.24	6.68	0.13	0.23
10	A'	1040	1000	0.87	2.30	0.59	0.74
11	A'	857	824	0.07	5.80	0.07	0.12
12	A'	548	527	0.85	1.45	0.16	0.28
13	A'	211	202	4.28	2.06	0.72	0.84
14	A"	3167	3045	13.11	24.84	0.75	0.86
15	A"	3121	3002	0.40	82.60	0.75	0.86
16	A"	1468	1411	8.09	5.23	0.75	0.86
17	A"	1272	1223	0.01	1.90	0.75	0.86
18	A"	1096	1054	0.48	0.12	0.75	0.86
19	A"	779	749	3.74	0.41	0.75	0.86
20	A"	390	375	0.30	1.32	0.75	0.86
21	A"	220	212	1.03	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.570	0.000
C2	0.000	0.810	0.000
C3	-0.767	-0.434	0.000
N4	-1.361	-1.429	0.000
H5	2.037	1.532	0.000
H6	1.818	0.006	0.889
H7	1.818	0.006	-0.889
H8	-0.302	1.391	0.883
H9	-0.302	1.391	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5289	2.4881	3.4991	1.0969	1.0966	1.0966	2.1761	2.1761
C2	1.5289		1.4607	2.6205	2.1613	2.1770	2.1770	1.0993	1.0993
C3	2.4881	1.4607		1.1599	3.4242	2.7678	2.7678	2.0796	2.0796
N4	3.4991	2.6205	1.1599		4.5079	3.5994	3.5994	3.1395	3.1395
H5	1.0969	2.1613	3.4242	4.5079		1.7798	1.7798	2.5038	2.5038
H6	1.0966	2.1770	2.7678	3.5994	1.7798		1.7771	2.5317	3.0899
H7	1.0966	2.1770	2.7678	3.5994	1.7798	1.7771		3.0899	2.5317
H8	2.1761	1.0993	2.0796	3.1395	2.5038	2.5317	3.0899		1.7660
H9	2.1761	1.0993	2.0796	3.1395	2.5038	3.0899	2.5317	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.644	C1	C2	H8	110.725
C1	C2	H9	110.725	C2	C1	H5	109.698
C2	C1	H6	110.952	C2	C1	H7	110.952
C2	C3	N4	179.198	C3	C2	H8	107.816
C3	C2	H9	107.816	H5	C1	H6	108.460
H5	C1	H7	108.460	H6	C1	H7	108.243
H8	C2	H9	106.880

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

using model chemistry: PBE1PBE/aug-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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Number	Element	Mulliken
1	C	0.448
2	C	0.409
3	C	-0.012
4	N	-0.334
5	H	-0.126
6	H	-0.105
7	H	-0.105
8	H	-0.088
9	H	-0.088

	x	y	z	Total
	2.360	3.437	0.000	4.170
CHELPG
AIM
ESP

	x	y	z
x	6.640	1.206	0.000
y	1.206	6.882	0.000
z	0.000	0.000	5.108

<r²>	88.302
(<r²>)^1/2	9.397

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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