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	hartrees
Energy at 0K	-171.849508
Energy at 298.15K
HF Energy	-171.849508
Nuclear repulsion energy	102.293533

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'	3081	3050	12.73	71.77	0.71	0.83
2	A'	2997	2966	16.07	85.80	0.01	0.02
3	A'	2982	2952	5.33	132.71	0.06	0.11
4	A'	2277	2254	7.39	68.22	0.26	0.41
5	A'	1456	1441	4.67	9.23	0.74	0.85
6	A'	1415	1401	4.60	16.00	0.67	0.80
7	A'	1361	1347	0.87	2.17	0.74	0.85
8	A'	1293	1280	3.14	6.34	0.62	0.77
9	A'	1055	1045	3.37	3.61	0.10	0.18
10	A'	1005	995	0.14	3.89	0.52	0.69
11	A'	831	822	0.10	4.81	0.14	0.25
12	A'	537	531	0.88	1.37	0.30	0.46
13	A'	206	204	3.60	2.22	0.72	0.84
14	A"	3085	3053	11.73	31.76	0.75	0.86
15	A"	3021	2990	1.36	85.83	0.75	0.86
16	A"	1446	1431	6.11	15.95	0.75	0.86
17	A"	1241	1228	0.05	6.35	0.75	0.86
18	A"	1069	1058	0.31	0.26	0.75	0.86
19	A"	762	755	4.37	0.36	0.75	0.86
20	A"	392	388	0.22	2.09	0.75	0.86
21	A"	215	213	0.93	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.567	0.000
C2	0.000	0.812	0.000
C3	-0.771	-0.431	0.000
N4	-1.374	-1.432	0.000
H5	2.055	1.529	0.000
H6	1.827	-0.001	0.891
H7	1.827	-0.001	-0.891
H8	-0.297	1.403	0.884
H9	-0.297	1.403	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5406	2.4993	3.5176	1.1004	1.1000	1.1000	2.1874	2.1874
C2	1.5406		1.4622	2.6310	2.1761	2.1893	2.1893	1.1041	1.1041
C3	2.4993	1.4622		1.1688	3.4384	2.7794	2.7794	2.0901	2.0901
N4	3.5176	2.6310	1.1688		4.5300	3.6171	3.6171	3.1588	3.1588
H5	1.1004	2.1761	3.4384	4.5300		1.7856	1.7856	2.5152	2.5152
H6	1.1000	2.1893	2.7794	3.6171	1.7856		1.7814	2.5461	3.1037
H7	1.1000	2.1893	2.7794	3.6171	1.7856	1.7814		3.1037	2.5461
H8	2.1874	1.1041	2.0901	3.1588	2.5152	2.5461	3.1037		1.7683
H9	2.1874	1.1041	2.0901	3.1588	2.5152	3.1037	2.5461	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.651	C1	C2	H8	110.520
C1	C2	H9	110.520	C2	C1	H5	109.847
C2	C1	H6	110.907	C2	C1	H7	110.907
C2	C3	N4	179.248	C3	C2	H8	108.251
C3	C2	H9	108.251	H5	C1	H6	108.482
H5	C1	H7	108.482	H6	C1	H7	108.139
H8	C2	H9	106.413

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.407
2	C	-0.340
3	C	0.304
4	N	-0.341
5	H	0.141
6	H	0.155
7	H	0.155
8	H	0.167
9	H	0.167

	x	y	z	Total
	2.209	3.178	0.000	3.871
CHELPG
AIM
ESP

	x	y	z
x	5.752	1.256	0.000
y	1.256	6.149	0.000
z	0.000	0.000	4.319

<r²>	88.555
(<r²>)^1/2	9.410

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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