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	hartrees
Energy at 0K	-171.907455
Energy at 298.15K
HF Energy	-171.907455
Nuclear repulsion energy	103.182566

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'	3151	3023	20.68	77.69	0.71	0.83
2	A'	3073	2949	15.62	30.94	0.28	0.43
3	A'	3071	2947	12.30	204.30	0.01	0.02
4	A'	2387	2291	9.72	67.53	0.26	0.41
5	A'	1520	1458	8.35	7.30	0.74	0.85
6	A'	1484	1424	6.94	13.13	0.73	0.84
7	A'	1426	1369	3.22	2.19	0.32	0.48
8	A'	1360	1305	2.78	3.91	0.58	0.73
9	A'	1104	1059	4.75	3.34	0.16	0.28
10	A'	1040	998	0.79	4.56	0.49	0.66
11	A'	858	823	0.09	4.53	0.14	0.25
12	A'	560	538	1.01	2.08	0.35	0.52
13	A'	216	207	3.98	2.86	0.73	0.85
14	A"	3156	3029	20.52	28.96	0.75	0.86
15	A"	3109	2984	1.37	97.87	0.75	0.86
16	A"	1513	1452	10.29	12.41	0.75	0.86
17	A"	1303	1250	0.08	5.47	0.75	0.86
18	A"	1122	1077	0.34	0.05	0.75	0.86
19	A"	793	761	4.62	0.41	0.75	0.86
20	A"	403	387	0.17	3.08	0.75	0.86
21	A"	227	217	0.84	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.562	0.000
C2	0.000	0.807	0.000
C3	-0.767	-0.431	0.000
N4	-1.361	-1.418	0.000
H5	2.042	1.514	0.000
H6	1.815	-0.002	0.883
H7	1.815	-0.002	-0.883
H8	-0.297	1.391	0.877
H9	-0.297	1.391	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5285	2.4827	3.4859	1.0920	1.0913	1.0913	2.1715	2.1715
C2	1.5285		1.4564	2.6081	2.1613	2.1744	2.1744	1.0944	1.0944
C3	2.4827	1.4564		1.1518	3.4171	2.7624	2.7624	2.0756	2.0756
N4	3.4859	2.6081	1.1518		4.4921	3.5876	3.5876	3.1287	3.1287
H5	1.0920	2.1613	3.4171	4.4921		1.7691	1.7691	2.5012	2.5012
H6	1.0913	2.1744	2.7624	3.5876	1.7691		1.7665	2.5291	3.0815
H7	1.0913	2.1744	2.7624	3.5876	1.7691	1.7665		3.0815	2.5291
H8	2.1715	1.0944	2.0756	3.1287	2.5012	2.5291	3.0815		1.7544
H9	2.1715	1.0944	2.0756	3.1287	2.5012	3.0815	2.5291	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.536	C1	C2	H8	110.680
C1	C2	H9	110.680	C2	C1	H5	110.018
C2	C1	H6	111.093	C2	C1	H7	111.093
C2	C3	N4	179.249	C3	C2	H8	108.082
C3	C2	H9	108.082	H5	C1	H6	108.240
H5	C1	H7	108.240	H6	C1	H7	108.055
H8	C2	H9	106.548

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

using model chemistry: HSEh1PBE/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	-0.661
2	C	-0.495
3	C	0.151
4	N	-0.272
5	H	0.239
6	H	0.247
7	H	0.247
8	H	0.272
9	H	0.272

	x	y	z	Total
	2.249	3.289	0.000	3.984
CHELPG
AIM
ESP

	x	y	z
x	5.567	1.183	0.000
y	1.183	6.004	0.000
z	0.000	0.000	4.206

<r²>	87.679
(<r²>)^1/2	9.364

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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