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	hartrees
Energy at 0K	-172.023685
Energy at 298.15K
HF Energy	-172.023685
Nuclear repulsion energy	103.344541

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'	3159	3033	17.50	77.39	0.71	0.83
2	A'	3077	2955	16.22	12.11	0.69	0.82
3	A'	3075	2953	7.47	235.28	0.02	0.03
4	A'	2393	2298	9.75	65.90	0.26	0.41
5	A'	1507	1447	6.78	6.86	0.74	0.85
6	A'	1472	1414	6.17	12.41	0.73	0.84
7	A'	1416	1359	2.05	1.77	0.33	0.50
8	A'	1350	1297	2.79	3.26	0.56	0.71
9	A'	1097	1053	4.05	3.56	0.16	0.28
10	A'	1039	997	0.70	4.57	0.48	0.65
11	A'	856	822	0.08	4.82	0.13	0.24
12	A'	556	534	0.96	1.96	0.36	0.53
13	A'	214	205	3.94	2.86	0.73	0.84
14	A"	3162	3036	17.03	29.22	0.75	0.86
15	A"	3115	2991	0.95	95.93	0.75	0.86
16	A"	1499	1439	8.61	11.35	0.75	0.86
17	A"	1290	1239	0.03	4.97	0.75	0.86
18	A"	1112	1068	0.44	0.06	0.75	0.86
19	A"	788	757	4.22	0.40	0.75	0.86
20	A"	401	385	0.19	3.03	0.75	0.86
21	A"	223	214	0.83	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.562	0.000
C2	0.000	0.806	0.000
C3	-0.766	-0.431	0.000
N4	-1.359	-1.416	0.000
H5	2.036	1.514	0.000
H6	1.811	0.001	0.882
H7	1.811	0.001	-0.882
H8	-0.297	1.386	0.876
H9	-0.297	1.386	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5269	2.4810	3.4826	1.0890	1.0886	1.0886	2.1681	2.1681
C2	1.5269		1.4549	2.6047	2.1557	2.1691	2.1691	1.0916	1.0916
C3	2.4810	1.4549		1.1499	3.4111	2.7577	2.7577	2.0705	2.0705
N4	3.4826	2.6047	1.1499		4.4847	3.5820	3.5820	3.1218	3.1218
H5	1.0890	2.1557	3.4111	4.4847		1.7663	1.7663	2.4953	2.4953
H6	1.0886	2.1691	2.7577	3.5820	1.7663		1.7636	2.5220	3.0742
H7	1.0886	2.1691	2.7577	3.5820	1.7663	1.7636		3.0742	2.5220
H8	2.1681	1.0916	2.0705	3.1218	2.4953	2.5220	3.0742		1.7520
H9	2.1681	1.0916	2.0705	3.1218	2.4953	3.0742	2.5220	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.597	C1	C2	H8	110.688
C1	C2	H9	110.688	C2	C1	H5	109.857
C2	C1	H6	110.949	C2	C1	H7	110.949
C2	C3	N4	179.226	C3	C2	H8	107.946
C3	C2	H9	107.946	H5	C1	H6	108.407
H5	C1	H7	108.407	H6	C1	H7	108.191
H8	C2	H9	106.746

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

using model chemistry: B1B95/6-311G**

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	-0.339
2	C	-0.253
3	C	0.078
4	N	-0.263
5	H	0.136
6	H	0.146
7	H	0.146
8	H	0.175
9	H	0.175

	x	y	z	Total
	2.256	3.276	0.000	3.978
CHELPG
AIM
ESP

	x	y	z
x	5.628	1.187	0.000
y	1.187	6.035	0.000
z	0.000	0.000	4.242

<r²>	87.394
(<r²>)^1/2	9.348

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

using model chemistry: B1B95/6-311G**

States and conformations

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