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	hartrees
Energy at 0K	-29.802473
Energy at 298.15K
HF Energy	-29.802473
Nuclear repulsion energy	55.006805

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'	3098	3019	38.08	81.12	0.70	0.83
2	A'	3017	2940	12.31	167.71	0.06	0.11
3	A'	3005	2929	32.79	104.56	0.01	0.02
4	A'	2234	2177	7.31	72.86	0.21	0.35
5	A'	1527	1488	9.71	8.38	0.75	0.85
6	A'	1504	1466	8.68	19.46	0.72	0.84
7	A'	1437	1401	3.20	1.70	0.33	0.50
8	A'	1355	1321	2.15	6.15	0.60	0.75
9	A'	1100	1072	7.24	3.55	0.15	0.27
10	A'	1016	990	1.59	10.07	0.42	0.59
11	A'	822	801	0.81	7.83	0.15	0.27
12	A'	531	518	2.45	2.66	0.28	0.44
13	A'	208	203	2.57	3.60	0.74	0.85
14	A"	3107	3027	39.75	24.70	0.75	0.86
15	A"	3062	2984	3.22	108.50	0.75	0.86
16	A"	1519	1480	9.86	15.97	0.75	0.86
17	A"	1290	1258	0.04	9.53	0.75	0.86
18	A"	1129	1100	0.87	0.10	0.75	0.86
19	A"	800	780	3.73	0.37	0.75	0.86
20	A"	374	364	0.11	4.23	0.75	0.86
21	A"	212	207	0.59	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.537	0.580	0.000
C2	0.000	0.825	0.000
C3	-0.779	-0.440	0.000
N4	-1.388	-1.455	0.000
H5	2.063	1.542	0.000
H6	1.845	0.016	0.888
H7	1.845	0.016	-0.888
H8	-0.293	1.410	0.883
H9	-0.293	1.410	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5567	2.5308	3.5630	1.0968	1.0959	1.0959	2.1951	2.1951
C2	1.5567		1.4860	2.6695	2.1840	2.2016	2.2016	1.0983	1.0983
C3	2.5308	1.4860		1.1836	3.4651	2.8075	2.8075	2.1060	2.1060
N4	3.5630	2.6695	1.1836		4.5707	3.6609	3.6609	3.1910	3.1910
H5	1.0968	2.1840	3.4651	4.5707		1.7792	1.7792	2.5197	2.5197
H6	1.0959	2.2016	2.8075	3.6609	1.7792		1.7765	2.5521	3.1063
H7	1.0959	2.2016	2.8075	3.6609	1.7792	1.7765		3.1063	2.5521
H8	2.1951	1.0983	2.1060	3.1910	2.5197	2.5521	3.1063		1.7652
H9	2.1951	1.0983	2.1060	3.1910	2.5197	3.1063	2.5521	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.540	C1	C2	H8	110.348
C1	C2	H9	110.348	C2	C1	H5	109.561
C2	C1	H6	110.995	C2	C1	H7	110.995
C2	C3	N4	179.316	C3	C2	H8	108.227
C3	C2	H9	108.227	H5	C1	H6	108.464
H5	C1	H7	108.464	H6	C1	H7	108.286
H8	C2	H9	106.958

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

using model chemistry: B3LYP/CEP-121G

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	-0.478
2	C	-0.275
3	C	-0.352
4	N	0.230
5	H	0.166
6	H	0.169
7	H	0.169
8	H	0.186
9	H	0.186

	x	y	z	Total
	2.335	3.424	0.000	4.144
CHELPG
AIM
ESP

	x	y	z
x	5.685	1.290	0.000
y	1.290	6.277	0.000
z	0.000	0.000	4.362

<r²>	74.278
(<r²>)^1/2	8.618

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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