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	hartrees
Energy at 0K	-171.882441
Energy at 298.15K
HF Energy	-171.882441
Nuclear repulsion energy	103.086873

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'	3164	3030	12.81	69.98	0.71	0.83
2	A'	3075	2945	16.47	41.36	0.04	0.07
3	A'	3071	2941	3.60	169.70	0.04	0.08
4	A'	2389	2288	10.02	63.60	0.25	0.40
5	A'	1501	1437	5.23	8.41	0.73	0.85
6	A'	1464	1402	4.91	14.71	0.70	0.82
7	A'	1409	1350	1.26	1.87	0.68	0.81
8	A'	1345	1288	3.36	4.66	0.59	0.74
9	A'	1095	1048	3.79	4.08	0.12	0.22
10	A'	1038	994	0.47	3.96	0.54	0.70
11	A'	856	820	0.07	4.79	0.14	0.24
12	A'	558	534	0.98	1.43	0.34	0.51
13	A'	214	205	4.30	2.18	0.72	0.84
14	A"	3167	3033	11.55	28.10	0.75	0.86
15	A"	3114	2982	0.80	86.27	0.75	0.86
16	A"	1492	1429	6.78	15.09	0.75	0.86
17	A"	1284	1230	0.05	5.78	0.75	0.86
18	A"	1109	1062	0.26	0.16	0.75	0.86
19	A"	786	753	4.60	0.36	0.75	0.86
20	A"	408	391	0.51	2.28	0.75	0.86
21	A"	223	213	1.07	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.562	0.000
C2	0.000	0.809	0.000
C3	-0.767	-0.430	0.000
N4	-1.362	-1.419	0.000
H5	2.042	1.516	0.000
H6	1.812	-0.003	0.885
H7	1.812	-0.003	-0.885
H8	-0.296	1.393	0.878
H9	-0.296	1.393	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5297	2.4832	3.4888	1.0926	1.0923	1.0923	2.1729	2.1729
C2	1.5297		1.4570	2.6113	2.1610	2.1740	2.1740	1.0955	1.0955
C3	2.4832	1.4570		1.1544	3.4171	2.7598	2.7598	2.0775	2.0775
N4	3.4888	2.6113	1.1544		4.4948	3.5868	3.5868	3.1329	3.1329
H5	1.0926	2.1610	3.4171	4.4948		1.7728	1.7728	2.5004	2.5004
H6	1.0923	2.1740	2.7598	3.5868	1.7728		1.7690	2.5284	3.0823
H7	1.0923	2.1740	2.7598	3.5868	1.7728	1.7690		3.0823	2.5284
H8	2.1729	1.0955	2.0775	3.1329	2.5004	2.5284	3.0823		1.7569
H9	2.1729	1.0955	2.0775	3.1329	2.5004	3.0823	2.5284	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.466	C1	C2	H8	110.640
C1	C2	H9	110.640	C2	C1	H5	109.868
C2	C1	H6	110.913	C2	C1	H7	110.913
C2	C3	N4	179.295	C3	C2	H8	108.128
C3	C2	H9	108.128	H5	C1	H6	108.464
H5	C1	H7	108.464	H6	C1	H7	108.139
H8	C2	H9	106.617

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

using model chemistry: HSEh1PBE/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	-0.443
2	C	-0.364
3	C	0.273
4	N	-0.322
5	H	0.155
6	H	0.168
7	H	0.168
8	H	0.182
9	H	0.182

	x	y	z	Total
	2.247	3.253	0.000	3.953
CHELPG
AIM
ESP

	x	y	z
x	5.544	1.164	0.000
y	1.164	5.941	0.000
z	0.000	0.000	4.233

<r²>	87.458
(<r²>)^1/2	9.352

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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