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	hartrees
Energy at 0K	-171.876773
Energy at 298.15K
HF Energy	-171.876773
Nuclear repulsion energy	102.905204

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'	3174	3029	14.40	74.61	0.71	0.83
2	A'	3085	2944	17.67	55.52	0.02	0.05
3	A'	3080	2939	3.91	164.74	0.05	0.09
4	A'	2398	2289	9.78	60.24	0.29	0.45
5	A'	1515	1446	6.07	10.93	0.74	0.85
6	A'	1478	1410	5.58	17.56	0.71	0.83
7	A'	1425	1360	1.84	2.74	0.66	0.80
8	A'	1355	1293	2.94	5.20	0.61	0.76
9	A'	1101	1051	4.90	3.62	0.16	0.28
10	A'	1041	993	0.65	4.45	0.54	0.70
11	A'	860	820	0.04	4.74	0.17	0.30
12	A'	555	529	1.08	1.95	0.43	0.60
13	A'	213	203	4.11	2.88	0.73	0.84
14	A"	3178	3033	13.37	31.90	0.75	0.86
15	A"	3124	2982	1.17	91.44	0.75	0.86
16	A"	1507	1438	7.78	18.75	0.75	0.86
17	A"	1291	1232	0.06	7.55	0.75	0.86
18	A"	1114	1063	0.33	0.13	0.75	0.86
19	A"	792	755	5.14	0.41	0.75	0.86
20	A"	401	383	0.28	3.49	0.75	0.86
21	A"	225	215	1.00	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.567	0.000
C2	0.000	0.810	0.000
C3	-0.767	-0.432	0.000
N4	-1.363	-1.426	0.000
H5	2.040	1.523	0.000
H6	1.817	0.004	0.885
H7	1.817	0.004	-0.885
H8	-0.298	1.392	0.879
H9	-0.298	1.392	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5301	2.4872	3.4977	1.0927	1.0924	1.0924	2.1737	2.1737
C2	1.5301		1.4597	2.6187	2.1612	2.1751	2.1751	1.0957	1.0957
C3	2.4872	1.4597		1.1591	3.4209	2.7653	2.7653	2.0788	2.0788
N4	3.4977	2.6187	1.1591		4.5035	3.5972	3.5972	3.1386	3.1386
H5	1.0927	2.1612	3.4209	4.5035		1.7720	1.7720	2.5012	2.5012
H6	1.0924	2.1751	2.7653	3.5972	1.7720		1.7694	2.5295	3.0836
H7	1.0924	2.1751	2.7653	3.5972	1.7720	1.7694		3.0836	2.5295
H8	2.1737	1.0957	2.0788	3.1386	2.5012	2.5295	3.0836		1.7575
H9	2.1737	1.0957	2.0788	3.1386	2.5012	3.0836	2.5295	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.574	C1	C2	H8	110.663
C1	C2	H9	110.663	C2	C1	H5	109.856
C2	C1	H6	110.979	C2	C1	H7	110.979
C2	C3	N4	179.288	C3	C2	H8	108.035
C3	C2	H9	108.035	H5	C1	H6	108.384
H5	C1	H7	108.384	H6	C1	H7	108.174
H8	C2	H9	106.640

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

using model chemistry: HSEh1PBE/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	-0.394
2	C	-0.315
3	C	0.343
4	N	-0.472
5	H	0.147
6	H	0.159
7	H	0.159
8	H	0.186
9	H	0.186

	x	y	z	Total
	2.245	3.259	0.000	3.957
CHELPG
AIM
ESP

	x	y	z
x	5.272	1.229	0.000
y	1.229	5.828	0.000
z	0.000	0.000	4.010

<r²>	87.799
(<r²>)^1/2	9.370

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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