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	hartrees
Energy at 0K	-172.010725
Energy at 298.15K
HF Energy	-172.010725
Nuclear repulsion energy	102.869397

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'	3169	3169	13.37	70.10	0.69	0.82
2	A'	3095	3095	5.50	99.92	0.07	0.13
3	A'	3082	3082	12.93	209.94	0.00	0.01
4	A'	2414	2414	11.24	85.08	0.15	0.25
5	A'	1480	1480	5.98	2.58	0.73	0.84
6	A'	1448	1448	5.85	7.59	0.70	0.83
7	A'	1393	1393	2.28	0.80	0.36	0.53
8	A'	1330	1330	3.74	2.18	0.39	0.56
9	A'	1093	1093	3.66	7.02	0.12	0.22
10	A'	1034	1034	1.33	3.05	0.56	0.72
11	A'	854	854	0.23	6.33	0.06	0.12
12	A'	550	550	0.85	1.33	0.16	0.27
13	A'	209	209	4.35	2.00	0.70	0.82
14	A"	3172	3172	12.25	20.06	0.75	0.86
15	A"	3138	3138	0.06	87.42	0.75	0.86
16	A"	1474	1474	8.21	5.05	0.75	0.86
17	A"	1272	1272	0.01	1.91	0.75	0.86
18	A"	1102	1102	0.43	0.08	0.75	0.86
19	A"	774	774	3.65	0.36	0.75	0.86
20	A"	390	390	0.38	1.26	0.75	0.86
21	A"	219	219	1.03	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.559	0.000
C2	0.000	0.820	0.000
C3	-0.771	-0.429	0.000
N4	-1.356	-1.426	0.000
H5	2.047	1.512	0.000
H6	1.803	-0.010	0.888
H7	1.803	-0.010	-0.888
H8	-0.297	1.396	0.883
H9	-0.297	1.396	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5320	2.4855	3.4860	1.0946	1.0944	1.0944	2.1782	2.1782
C2	1.5320		1.4680	2.6236	2.1614	2.1741	2.1741	1.0959	1.0959
C3	2.4855	1.4680		1.1558	3.4225	2.7546	2.7546	2.0830	2.0830
N4	3.4860	2.6236	1.1558		4.4965	3.5737	3.5737	3.1415	3.1415
H5	1.0946	2.1614	3.4225	4.4965		1.7792	1.7792	2.5078	2.5078
H6	1.0944	2.1741	2.7546	3.5737	1.7792		1.7754	2.5270	3.0859
H7	1.0944	2.1741	2.7546	3.5737	1.7792	1.7754		3.0859	2.5270
H8	2.1782	1.0959	2.0830	3.1415	2.5078	2.5270	3.0859		1.7669
H9	2.1782	1.0959	2.0830	3.1415	2.5078	3.0859	2.5270	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.874	C1	C2	H8	110.880
C1	C2	H9	110.880	C2	C1	H5	109.623
C2	C1	H6	110.638	C2	C1	H7	110.638
C2	C3	N4	178.735	C3	C2	H8	107.790
C3	C2	H9	107.790	H5	C1	H6	108.735
H5	C1	H7	108.735	H6	C1	H7	108.421
H8	C2	H9	107.445

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

using model chemistry: M06-2X/daug-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	1.401
2	C	-0.421
3	C	1.202
4	N	-0.682
5	H	-0.428
6	H	-0.239
7	H	-0.239
8	H	-0.297
9	H	-0.297

	x	y	z	Total
	2.334	3.404	0.000	4.128
CHELPG
AIM
ESP

	x	y	z
x	6.597	1.130	0.000
y	1.130	6.793	0.000
z	0.000	0.000	5.119

<r²>	88.077
(<r²>)^1/2	9.385

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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