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	hartrees
Energy at 0K	-172.148486
Energy at 298.15K
HF Energy	-172.148486
Nuclear repulsion energy	103.107107

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'	3113	3016	16.69	68.92	0.70	0.82
2	A'	3045	2951	18.47	83.49	0.02	0.04
3	A'	3041	2946	4.27	222.09	0.03	0.05
4	A'	2351	2278	11.47	96.14	0.15	0.26
5	A'	1508	1461	5.60	2.72	0.72	0.84
6	A'	1477	1431	5.29	8.25	0.67	0.80
7	A'	1422	1378	1.21	0.39	0.56	0.72
8	A'	1351	1309	3.30	3.34	0.41	0.58
9	A'	1095	1061	3.49	4.40	0.11	0.20
10	A'	1012	981	0.27	5.24	0.37	0.54
11	A'	839	813	0.14	5.93	0.07	0.14
12	A'	550	533	0.83	1.49	0.13	0.23
13	A'	213	206	4.51	1.97	0.70	0.83
14	A"	3118	3021	15.71	25.28	0.75	0.86
15	A"	3071	2976	0.73	83.19	0.75	0.86
16	A"	1500	1453	7.42	4.97	0.75	0.86
17	A"	1292	1252	0.00	1.98	0.75	0.86
18	A"	1117	1083	0.35	0.10	0.75	0.86
19	A"	793	768	3.30	0.39	0.75	0.86
20	A"	391	379	0.50	1.23	0.75	0.86
21	A"	219	213	1.11	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.564	0.000
C2	0.000	0.807	0.000
C3	-0.771	-0.433	0.000
N4	-1.365	-1.417	0.000
H5	2.042	1.517	0.000
H6	1.819	0.003	0.882
H7	1.819	0.003	-0.882
H8	-0.295	1.387	0.876
H9	-0.295	1.387	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5348	2.4942	3.4958	1.0887	1.0882	1.0882	2.1731	2.1731
C2	1.5348		1.4607	2.6099	2.1614	2.1758	2.1758	1.0910	1.0910
C3	2.4942	1.4607		1.1492	3.4225	2.7706	2.7706	2.0756	2.0756
N4	3.4958	2.6099	1.1492		4.4959	3.5963	3.5963	3.1267	3.1267
H5	1.0887	2.1614	3.4225	4.4959		1.7660	1.7660	2.4987	2.4987
H6	1.0882	2.1758	2.7706	3.5963	1.7660		1.7631	2.5271	3.0781
H7	1.0882	2.1758	2.7706	3.5963	1.7660	1.7631		3.0781	2.5271
H8	2.1731	1.0910	2.0756	3.1267	2.4987	2.5271	3.0781		1.7518
H9	2.1731	1.0910	2.0756	3.1267	2.4987	3.0781	2.5271	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.717	C1	C2	H8	110.565
C1	C2	H9	110.565	C2	C1	H5	109.776
C2	C1	H6	110.953	C2	C1	H7	110.953
C2	C3	N4	179.286	C3	C2	H8	107.982
C3	C2	H9	107.982	H5	C1	H6	108.433
H5	C1	H7	108.433	H6	C1	H7	108.215
H8	C2	H9	106.802

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.796
2	C	-0.296
3	C	0.247
4	N	-0.602
5	H	0.319
6	H	0.259
7	H	0.259
8	H	0.305
9	H	0.305

	x	y	z	Total
	2.367	3.412	0.000	4.153
CHELPG
AIM
ESP

	x	y	z
x	6.700	1.171	0.000
y	1.171	6.859	0.000
z	0.000	0.000	5.157

<r²>	88.198
(<r²>)^1/2	9.391

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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