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	hartrees
Energy at 0K	-170.970582
Energy at 298.15K
HF Energy	-170.970582
Nuclear repulsion energy	103.415528

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'	3278	2959	30.42	76.44	0.70	0.83
2	A'	3222	2908	8.21	116.13	0.10	0.18
3	A'	3202	2890	24.31	102.58	0.02	0.03
4	A'	2614	2359	14.12	50.32	0.28	0.43
5	A'	1630	1471	4.19	8.08	0.73	0.84
6	A'	1606	1449	3.58	18.68	0.74	0.85
7	A'	1554	1402	0.62	1.74	0.47	0.64
8	A'	1480	1336	4.99	3.35	0.53	0.70
9	A'	1190	1074	4.74	3.78	0.19	0.32
10	A'	1078	973	1.75	8.25	0.47	0.64
11	A'	887	801	3.04	6.28	0.18	0.31
12	A'	597	539	1.12	2.53	0.45	0.62
13	A'	234	212	5.93	3.14	0.72	0.84
14	A"	3287	2967	31.32	11.43	0.75	0.86
15	A"	3260	2943	0.17	117.22	0.75	0.86
16	A"	1623	1465	5.83	18.38	0.75	0.86
17	A"	1399	1263	0.01	7.42	0.75	0.86
18	A"	1219	1100	0.23	0.06	0.75	0.86
19	A"	853	770	2.82	0.44	0.75	0.86
20	A"	435	393	1.25	4.64	0.75	0.86
21	A"	240	217	1.32	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.563	0.000
C2	0.000	0.813	0.000
C3	-0.772	-0.441	0.000
N4	-1.358	-1.413	0.000
H5	2.037	1.511	0.000
H6	1.812	0.005	0.878
H7	1.812	0.005	-0.878
H8	-0.295	1.383	0.873
H9	-0.295	1.383	-0.873

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5318	2.4942	3.4842	1.0839	1.0834	1.0834	2.1679	2.1679
C2	1.5318		1.4726	2.6078	2.1533	2.1697	2.1697	1.0842	1.0842
C3	2.4942	1.4726		1.1352	3.4206	2.7650	2.7650	2.0784	2.0784
N4	3.4842	2.6078	1.1352		4.4810	3.5821	3.5821	3.1168	3.1168
H5	1.0839	2.1533	3.4206	4.4810		1.7582	1.7582	2.4938	2.4938
H6	1.0834	2.1697	2.7650	3.5821	1.7582		1.7569	2.5183	3.0676
H7	1.0834	2.1697	2.7650	3.5821	1.7582	1.7569		3.0676	2.5183
H8	2.1679	1.0842	2.0784	3.1168	2.4938	2.5183	3.0676		1.7465
H9	2.1679	1.0842	2.0784	3.1168	2.4938	3.0676	2.5183	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.215	C1	C2	H8	110.772
C1	C2	H9	110.772	C2	C1	H5	109.629
C2	C1	H6	110.963	C2	C1	H7	110.963
C2	C3	N4	179.502	C3	C2	H8	107.789
C3	C2	H9	107.789	H5	C1	H6	108.432
H5	C1	H7	108.432	H6	C1	H7	108.344
H8	C2	H9	107.308

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

using model chemistry: HF/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	-0.338
2	C	-0.262
3	C	0.292
4	N	-0.460
5	H	0.133
6	H	0.142
7	H	0.142
8	H	0.176
9	H	0.176

	x	y	z	Total
	2.359	3.442	0.000	4.172
CHELPG
AIM
ESP

	x	y	z
x	4.998	1.100	0.000
y	1.100	5.539	0.000
z	0.000	0.000	3.912

<r²>	87.757
(<r²>)^1/2	9.368

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

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

States and conformations

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