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	hartrees
Energy at 0K	-171.965406
Energy at 298.15K
HF Energy	-171.965406
Nuclear repulsion energy	102.085972

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'	3088	3062	19.55	85.49	0.71	0.83
2	A'	3000	2975	23.21	116.87	0.01	0.02
3	A'	2991	2966	9.91	146.01	0.06	0.11
4	A'	2284	2265	7.13	67.46	0.26	0.42
5	A'	1454	1441	4.06	8.82	0.74	0.85
6	A'	1417	1405	3.78	15.99	0.70	0.82
7	A'	1371	1360	0.29	1.83	0.62	0.77
8	A'	1307	1296	4.56	4.61	0.56	0.72
9	A'	1064	1055	2.93	3.39	0.12	0.21
10	A'	1005	996	0.19	4.84	0.48	0.65
11	A'	832	825	0.05	5.18	0.13	0.24
12	A'	535	530	0.85	1.54	0.29	0.45
13	A'	205	203	2.97	2.64	0.73	0.85
14	A"	3092	3065	18.80	37.81	0.75	0.86
15	A"	3031	3006	3.20	102.35	0.75	0.86
16	A"	1443	1430	5.75	15.11	0.75	0.86
17	A"	1252	1241	0.00	5.27	0.75	0.86
18	A"	1077	1067	0.63	0.21	0.75	0.86
19	A"	775	769	3.56	0.39	0.75	0.86
20	A"	383	379	0.03	2.41	0.75	0.86
21	A"	221	219	0.69	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.570	0.000
C2	0.000	0.816	0.000
C3	-0.774	-0.431	0.000
N4	-1.370	-1.439	0.000
H5	2.056	1.535	0.000
H6	1.827	-0.001	0.894
H7	1.827	-0.001	-0.894
H8	-0.300	1.406	0.887
H9	-0.300	1.406	-0.887

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5407	2.5033	3.5205	1.1036	1.1034	1.1034	2.1914	2.1914
C2	1.5407		1.4678	2.6389	2.1782	2.1917	2.1917	1.1067	1.1067
C3	2.5033	1.4678		1.1713	3.4457	2.7833	2.7833	2.0943	2.0943
N4	3.5205	2.6389	1.1713		4.5371	3.6179	3.6179	3.1665	3.1665
H5	1.1036	2.1782	3.4457	4.5371		1.7913	1.7913	2.5212	2.5212
H6	1.1034	2.1917	2.7833	3.6179	1.7913		1.7871	2.5501	3.1103
H7	1.1034	2.1917	2.7833	3.6179	1.7913	1.7871		3.1103	2.5501
H8	2.1914	1.1067	2.0943	3.1665	2.5212	2.5501	3.1103		1.7741
H9	2.1914	1.1067	2.0943	3.1665	2.5212	3.1103	2.5501	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.605	C1	C2	H8	110.667
C1	C2	H9	110.667	C2	C1	H5	109.823
C2	C1	H6	110.886	C2	C1	H7	110.886
C2	C3	N4	178.813	C3	C2	H8	108.057
C3	C2	H9	108.057	H5	C1	H6	108.509
H5	C1	H7	108.509	H6	C1	H7	108.152
H8	C2	H9	106.551

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

using model chemistry: B97D3/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	-0.015
2	C	-0.007
3	C	-0.094
4	N	-0.126
5	H	0.029
6	H	0.044
7	H	0.044
8	H	0.063
9	H	0.063

	x	y	z	Total
	2.147	3.110	0.000	3.779
CHELPG
AIM
ESP

	x	y	z
x	5.713	1.247	0.000
y	1.247	6.127	0.000
z	0.000	0.000	4.242

<r²>	88.859
(<r²>)^1/2	9.427

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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