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	hartrees
Energy at 0K	-171.870129
Energy at 298.15K
HF Energy	-171.870129
Nuclear repulsion energy	102.867895

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'	3175	3020	15.43	75.04	0.72	0.84
2	A'	3091	2939	18.08	67.58	0.02	0.04
3	A'	3085	2934	4.48	146.69	0.06	0.11
4	A'	2398	2281	9.46	59.77	0.29	0.45
5	A'	1531	1456	6.54	10.84	0.74	0.85
6	A'	1497	1423	5.41	18.21	0.71	0.83
7	A'	1440	1369	2.05	2.85	0.66	0.79
8	A'	1368	1301	2.98	5.82	0.62	0.76
9	A'	1108	1054	5.20	3.47	0.16	0.28
10	A'	1044	993	0.62	4.65	0.53	0.69
11	A'	861	819	0.06	4.66	0.18	0.30
12	A'	556	528	1.09	1.97	0.43	0.60
13	A'	214	203	4.12	2.85	0.73	0.84
14	A"	3181	3025	14.36	31.63	0.75	0.86
15	A"	3127	2974	1.37	92.74	0.75	0.86
16	A"	1524	1449	8.30	19.24	0.75	0.86
17	A"	1302	1238	0.06	8.11	0.75	0.86
18	A"	1126	1070	0.26	0.12	0.75	0.86
19	A"	798	758	5.14	0.40	0.75	0.86
20	A"	402	382	0.30	3.48	0.75	0.86
21	A"	227	216	1.01	0.60	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	1.522	0.000
H6	1.816	0.002	0.886
H7	1.816	0.002	-0.886
H8	-0.296	1.395	0.880
H9	-0.296	1.395	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5308	2.4869	3.4970	1.0939	1.0933	1.0933	2.1740	2.1740
C2	1.5308		1.4608	2.6198	2.1624	2.1763	2.1763	1.0963	1.0963
C3	2.4869	1.4608		1.1591	3.4219	2.7645	2.7645	2.0815	2.0815
N4	3.4970	2.6198	1.1591		4.5043	3.5958	3.5958	3.1414	3.1414
H5	1.0939	2.1624	3.4219	4.5043		1.7739	1.7739	2.5015	2.5015
H6	1.0933	2.1763	2.7645	3.5958	1.7739		1.7713	2.5298	3.0848
H7	1.0933	2.1763	2.7645	3.5958	1.7739	1.7713		3.0848	2.5298
H8	2.1740	1.0963	2.0815	3.1414	2.5015	2.5298	3.0848		1.7593
H9	2.1740	1.0963	2.0815	3.1414	2.5015	3.0848	2.5298	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.440	C1	C2	H8	110.605
C1	C2	H9	110.605	C2	C1	H5	109.825
C2	C1	H6	110.965	C2	C1	H7	110.965
C2	C3	N4	179.313	C3	C2	H8	108.133
C3	C2	H9	108.133	H5	C1	H6	108.398
H5	C1	H7	108.398	H6	C1	H7	108.207
H8	C2	H9	106.712

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	-0.518
2	C	-0.405
3	C	0.359
4	N	-0.472
5	H	0.189
6	H	0.199
7	H	0.199
8	H	0.225
9	H	0.225

	x	y	z	Total
	2.234	3.253	0.000	3.946
CHELPG
AIM
ESP

	x	y	z
x	5.205	1.225	0.000
y	1.225	5.773	0.000
z	0.000	0.000	3.962

<r²>	87.832
(<r²>)^1/2	9.372

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)