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	hartrees
Energy at 0K	-171.855511
Energy at 298.15K
HF Energy	-171.855511
Nuclear repulsion energy	102.856797

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'	3177	3028	14.59	74.59	0.72	0.84
2	A'	3092	2947	17.53	65.20	0.02	0.04
3	A'	3087	2943	4.09	147.93	0.06	0.11
4	A'	2400	2287	9.36	59.46	0.29	0.45
5	A'	1531	1459	6.71	10.88	0.74	0.85
6	A'	1496	1426	5.60	17.99	0.71	0.83
7	A'	1440	1372	2.23	2.84	0.66	0.79
8	A'	1368	1303	2.95	5.69	0.62	0.76
9	A'	1108	1056	5.29	3.53	0.16	0.28
10	A'	1046	997	0.70	4.56	0.53	0.69
11	A'	862	821	0.06	4.65	0.18	0.30
12	A'	555	529	1.10	1.97	0.43	0.60
13	A'	214	204	4.09	2.86	0.73	0.84
14	A"	3183	3033	13.46	31.42	0.75	0.86
15	A"	3130	2983	1.17	92.27	0.75	0.86
16	A"	1524	1452	8.49	19.19	0.75	0.86
17	A"	1302	1241	0.07	8.04	0.75	0.86
18	A"	1125	1073	0.27	0.12	0.75	0.86
19	A"	797	760	5.28	0.40	0.75	0.86
20	A"	402	383	0.28	3.49	0.75	0.86
21	A"	226	216	0.99	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.566	0.000
C2	0.000	0.811	0.000
C3	-0.767	-0.432	0.000
N4	-1.364	-1.426	0.000
H5	2.042	1.523	0.000
H6	1.816	0.002	0.886
H7	1.816	0.002	-0.886
H8	-0.296	1.394	0.880
H9	-0.296	1.394	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5307	2.4870	3.4975	1.0940	1.0934	1.0934	2.1742	2.1742
C2	1.5307		1.4611	2.6203	2.1622	2.1763	2.1763	1.0964	1.0964
C3	2.4870	1.4611		1.1593	3.4221	2.7647	2.7647	2.0815	2.0815
N4	3.4975	2.6203	1.1593		4.5048	3.5963	3.5963	3.1416	3.1416
H5	1.0940	2.1622	3.4221	4.5048		1.7742	1.7742	2.5016	2.5016
H6	1.0934	2.1763	2.7647	3.5963	1.7742		1.7716	2.5298	3.0850
H7	1.0934	2.1763	2.7647	3.5963	1.7742	1.7716		3.0850	2.5298
H8	2.1742	1.0964	2.0815	3.1416	2.5016	2.5298	3.0850		1.7597
H9	2.1742	1.0964	2.0815	3.1416	2.5016	3.0850	2.5298	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.440	C1	C2	H8	110.615
C1	C2	H9	110.615	C2	C1	H5	109.813
C2	C1	H6	110.964	C2	C1	H7	110.964
C2	C3	N4	179.323	C3	C2	H8	108.111
C3	C2	H9	108.111	H5	C1	H6	108.400
H5	C1	H7	108.400	H6	C1	H7	108.217
H8	C2	H9	106.735

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

using model chemistry: PBE1PBE/6-31G**

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	-0.525
2	C	-0.413
3	C	0.357
4	N	-0.470
5	H	0.191
6	H	0.201
7	H	0.201
8	H	0.228
9	H	0.228

	x	y	z	Total
	2.236	3.255	0.000	3.949
CHELPG
AIM
ESP

	x	y	z
x	5.201	1.223	0.000
y	1.223	5.769	0.000
z	0.000	0.000	3.959

<r²>	87.847
(<r²>)^1/2	9.373

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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