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	hartrees
Energy at 0K	-171.859673
Energy at 298.15K
HF Energy	-171.859673
Nuclear repulsion energy	102.035750

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'	3078	3059	14.40	74.53	0.70	0.83
2	A'	2991	2973	18.42	111.47	0.01	0.02
3	A'	2984	2966	5.13	217.12	0.03	0.06
4	A'	2259	2245	9.70	103.93	0.18	0.30
5	A'	1428	1419	5.35	3.22	0.73	0.85
6	A'	1391	1383	5.83	8.77	0.65	0.79
7	A'	1343	1335	1.68	0.80	0.51	0.67
8	A'	1277	1269	2.97	3.34	0.42	0.59
9	A'	1050	1043	2.94	6.68	0.13	0.23
10	A'	1005	999	0.37	2.57	0.55	0.71
11	A'	829	824	0.08	5.84	0.07	0.12
12	A'	526	523	0.88	1.59	0.12	0.22
13	A'	202	200	3.60	2.15	0.72	0.84
14	A"	3081	3062	13.55	30.47	0.75	0.86
15	A"	3025	3007	0.92	86.05	0.75	0.86
16	A"	1420	1412	7.53	5.42	0.75	0.86
17	A"	1227	1220	0.00	2.04	0.75	0.86
18	A"	1056	1050	0.55	0.23	0.75	0.86
19	A"	754	749	3.35	0.43	0.75	0.86
20	A"	370	368	0.09	1.16	0.75	0.86
21	A"	211	210	0.88	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.575	0.000
C2	0.000	0.813	0.000
C3	-0.771	-0.434	0.000
N4	-1.373	-1.441	0.000
H5	2.050	1.545	0.000
H6	1.832	0.008	0.895
H7	1.832	0.008	-0.895
H8	-0.302	1.401	0.889
H9	-0.302	1.401	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5400	2.5046	3.5277	1.1046	1.1040	1.1040	2.1905	2.1905
C2	1.5400		1.4658	2.6395	2.1764	2.1923	2.1923	1.1076	1.1076
C3	2.5046	1.4658		1.1737	3.4455	2.7878	2.7878	2.0917	2.0917
N4	3.5277	2.6395	1.1737		4.5424	3.6295	3.6295	3.1645	3.1645
H5	1.1046	2.1764	3.4455	4.5424		1.7922	1.7922	2.5183	2.5183
H6	1.1040	2.1923	2.7878	3.6295	1.7922		1.7892	2.5491	3.1109
H7	1.1040	2.1923	2.7878	3.6295	1.7922	1.7892		3.1109	2.5491
H8	2.1905	1.1076	2.0917	3.1645	2.5183	2.5491	3.1109		1.7774
H9	2.1905	1.1076	2.0917	3.1645	2.5183	3.1109	2.5491	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.846	C1	C2	H8	110.589
C1	C2	H9	110.589	C2	C1	H5	109.668
C2	C1	H6	110.944	C2	C1	H7	110.944
C2	C3	N4	179.135	C3	C2	H8	107.934
C3	C2	H9	107.934	H5	C1	H6	108.480
H5	C1	H7	108.480	H6	C1	H7	108.251
H8	C2	H9	106.707

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.605
2	C	0.592
3	C	-0.003
4	N	-0.301
5	H	-0.196
6	H	-0.171
7	H	-0.171
8	H	-0.178
9	H	-0.178

	x	y	z	Total
	2.332	3.383	0.000	4.109
CHELPG
AIM
ESP

	x	y	z
x	7.017	1.321	0.000
y	1.321	7.262	0.000
z	0.000	0.000	5.327

<r²>	89.511
(<r²>)^1/2	9.461

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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