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	hartrees
Energy at 0K	-172.006780
Energy at 298.15K
HF Energy	-172.006780
Nuclear repulsion energy	101.694679

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'	3053	3037	21.24	88.26	0.70	0.83
2	A'	2982	2966	24.35	123.43	0.01	0.02
3	A'	2970	2954	8.31	158.16	0.06	0.11
4	A'	2250	2238	9.38	99.46	0.20	0.33
5	A'	1473	1465	6.33	5.60	0.72	0.84
6	A'	1439	1432	5.16	12.66	0.73	0.84
7	A'	1382	1375	0.96	2.04	0.32	0.49
8	A'	1306	1299	3.92	5.78	0.59	0.74
9	A'	1059	1053	3.58	3.62	0.11	0.19
10	A'	975	969	0.17	7.61	0.39	0.56
11	A'	811	807	0.05	5.36	0.13	0.23
12	A'	524	521	1.17	2.40	0.24	0.39
13	A'	204	203	3.58	3.63	0.74	0.85
14	A"	3059	3043	20.02	34.69	0.75	0.86
15	A"	3003	2987	2.27	96.14	0.75	0.86
16	A"	1466	1458	8.43	10.00	0.75	0.86
17	A"	1251	1244	0.00	5.35	0.75	0.86
18	A"	1082	1076	0.50	0.12	0.75	0.86
19	A"	771	767	3.11	0.38	0.75	0.86
20	A"	373	371	0.06	2.97	0.75	0.86
21	A"	216	215	0.82	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.576	0.000
C2	0.000	0.815	0.000
C3	-0.778	-0.437	0.000
N4	-1.385	-1.442	0.000
H5	2.059	1.544	0.000
H6	1.845	0.011	0.892
H7	1.845	0.011	-0.892
H8	-0.298	1.403	0.886
H9	-0.298	1.403	-0.886

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5531	2.5245	3.5492	1.1010	1.1003	1.1003	2.1969	2.1969
C2	1.5531		1.4744	2.6486	2.1840	2.2016	2.2016	1.1038	1.1038
C3	2.5245	1.4744		1.1743	3.4601	2.8065	2.8065	2.0979	2.0979
N4	3.5492	2.6486	1.1743		4.5584	3.6528	3.6528	3.1721	3.1721
H5	1.1010	2.1840	3.4601	4.5584		1.7861	1.7861	2.5217	2.5217
H6	1.1003	2.2016	2.8065	3.6528	1.7861		1.7836	2.5555	3.1128
H7	1.1003	2.2016	2.8065	3.6528	1.7861	1.7836		3.1128	2.5555
H8	2.1969	1.1038	2.0979	3.1721	2.5217	2.5555	3.1128		1.7711
H9	2.1969	1.1038	2.0979	3.1721	2.5217	3.1128	2.5555	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.966	C1	C2	H8	110.414
C1	C2	H9	110.414	C2	C1	H5	109.572
C2	C1	H6	110.986	C2	C1	H7	110.986
C2	C3	N4	179.307	C3	C2	H8	108.057
C3	C2	H9	108.057	H5	C1	H6	108.465
H5	C1	H7	108.465	H6	C1	H7	108.292
H8	C2	H9	106.694

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

using model chemistry: BLYP/6-31+G**

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	-0.464
2	C	-0.200
3	C	0.312
4	N	-0.501
5	H	0.156
6	H	0.166
7	H	0.166
8	H	0.183
9	H	0.183

	x	y	z	Total
	2.355	3.413	0.000	4.147
CHELPG
AIM
ESP

	x	y	z
x	6.396	1.430	0.000
y	1.430	6.913	0.000
z	0.000	0.000	4.752

<r²>	90.413
(<r²>)^1/2	9.509

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

using model chemistry: BLYP/6-31+G**

States and conformations

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