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	hartrees
Energy at 0K	-172.001872
Energy at 298.15K
HF Energy	-172.001872
Nuclear repulsion energy	102.533596

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'	3076	3032	25.25	83.33	0.71	0.83
2	A'	2999	2956	25.44	96.16	0.01	0.03
3	A'	2990	2947	8.96	165.00	0.05	0.10
4	A'	2282	2250	7.11	73.43	0.26	0.41
5	A'	1481	1460	5.52	7.25	0.74	0.85
6	A'	1446	1425	5.08	13.38	0.71	0.83
7	A'	1388	1368	1.09	1.66	0.38	0.55
8	A'	1318	1299	2.68	4.71	0.56	0.72
9	A'	1070	1054	3.66	2.65	0.14	0.24
10	A'	994	980	0.17	5.66	0.41	0.59
11	A'	827	815	0.02	5.09	0.14	0.24
12	A'	541	533	0.86	1.97	0.29	0.45
13	A'	207	204	3.48	2.99	0.73	0.85
14	A"	3080	3036	25.67	33.71	0.75	0.86
15	A"	3023	2980	3.27	99.87	0.75	0.86
16	A"	1472	1451	7.40	11.71	0.75	0.86
17	A"	1264	1246	0.02	5.29	0.75	0.86
18	A"	1091	1075	0.44	0.10	0.75	0.86
19	A"	778	767	3.50	0.39	0.75	0.86
20	A"	383	378	0.08	2.89	0.75	0.86
21	A"	217	214	0.78	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.560	0.000
C2	0.000	0.813	0.000
C3	-0.775	-0.427	0.000
N4	-1.370	-1.426	0.000
H5	2.056	1.517	0.000
H6	1.821	-0.007	0.887
H7	1.821	-0.007	-0.887
H8	-0.293	1.400	0.881
H9	-0.293	1.400	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5422	2.4997	3.5081	1.0955	1.0949	1.0949	2.1845	2.1845
C2	1.5422		1.4626	2.6249	2.1727	2.1854	2.1854	1.0985	1.0985
C3	2.4997	1.4626		1.1624	3.4339	2.7757	2.7757	2.0852	2.0852
N4	3.5081	2.6249	1.1624		4.5162	3.6038	3.6038	3.1499	3.1499
H5	1.0955	2.1727	3.4339	4.5162		1.7786	1.7786	2.5109	2.5109
H6	1.0949	2.1854	2.7757	3.6038	1.7786		1.7747	2.5390	3.0943
H7	1.0949	2.1854	2.7757	3.6038	1.7786	1.7747		3.0943	2.5390
H8	2.1845	1.0985	2.0852	3.1499	2.5109	2.5390	3.0943		1.7626
H9	2.1845	1.0985	2.0852	3.1499	2.5109	3.0943	2.5390	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.565	C1	C2	H8	110.506
C1	C2	H9	110.506	C2	C1	H5	109.757
C2	C1	H6	110.792	C2	C1	H7	110.792
C2	C3	N4	178.821	C3	C2	H8	108.175
C3	C2	H9	108.175	H5	C1	H6	108.581
H5	C1	H7	108.581	H6	C1	H7	108.274
H8	C2	H9	106.700

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

using model chemistry: B97D3/6-311G**

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	-0.303
2	C	-0.202
3	C	0.056
4	N	-0.250
5	H	0.121
6	H	0.132
7	H	0.132
8	H	0.157
9	H	0.157

	x	y	z	Total
	2.235	3.232	0.000	3.929
CHELPG
AIM
ESP

	x	y	z
x	5.874	1.278	0.000
y	1.278	6.284	0.000
z	0.000	0.000	4.365

<r²>	88.513
(<r²>)^1/2	9.408

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

using model chemistry: B97D3/6-311G**

States and conformations

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