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	hartrees
Energy at 0K	-171.976830
Energy at 298.15K
HF Energy	-171.976830
Nuclear repulsion energy	102.152798

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'	3086	3086	22.29	75.56	0.70	0.82
2	A'	3001	3001	25.07	99.78	0.02	0.03
3	A'	2996	2996	8.37	223.64	0.03	0.06
4	A'	2267	2267	9.17	102.38	0.17	0.29
5	A'	1453	1453	4.26	3.00	0.73	0.84
6	A'	1419	1419	4.59	8.66	0.66	0.80
7	A'	1368	1368	1.01	0.77	0.46	0.63
8	A'	1297	1297	3.61	3.55	0.41	0.58
9	A'	1061	1061	2.87	5.69	0.12	0.21
10	A'	998	998	0.18	4.49	0.41	0.58
11	A'	827	827	0.03	6.35	0.07	0.13
12	A'	530	530	0.73	1.66	0.11	0.20
13	A'	202	202	3.76	2.16	0.72	0.84
14	A"	3090	3090	22.04	29.11	0.75	0.86
15	A"	3036	3036	2.37	87.63	0.75	0.86
16	A"	1445	1445	6.42	5.23	0.75	0.86
17	A"	1248	1248	0.00	2.07	0.75	0.86
18	A"	1076	1076	0.50	0.20	0.75	0.86
19	A"	768	768	2.62	0.42	0.75	0.86
20	A"	370	370	0.15	1.18	0.75	0.86
21	A"	214	214	0.93	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.568	0.000
C2	0.000	0.816	0.000
C3	-0.774	-0.431	0.000
N4	-1.371	-1.437	0.000
H5	2.053	1.532	0.000
H6	1.825	-0.000	0.892
H7	1.825	-0.000	-0.892
H8	-0.296	1.403	0.886
H9	-0.296	1.403	-0.886

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5423	2.5042	3.5204	1.1007	1.1001	1.1001	2.1886	2.1886
C2	1.5423		1.4678	2.6382	2.1741	2.1893	2.1893	1.1033	1.1033
C3	2.5042	1.4678		1.1705	3.4418	2.7815	2.7815	2.0916	2.0916
N4	3.5204	2.6382	1.1705		4.5325	3.6161	3.6161	3.1634	3.1634
H5	1.1007	2.1741	3.4418	4.5325		1.7878	1.7878	2.5143	2.5143
H6	1.1001	2.1893	2.7815	3.6161	1.7878		1.7843	2.5432	3.1034
H7	1.1001	2.1893	2.7815	3.6161	1.7878	1.7843		3.1034	2.5432
H8	2.1886	1.1033	2.0916	3.1634	2.5143	2.5432	3.1034		1.7728
H9	2.1886	1.1033	2.0916	3.1634	2.5143	3.1034	2.5432	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.570	C1	C2	H8	110.533
C1	C2	H9	110.533	C2	C1	H5	109.557
C2	C1	H6	110.776	C2	C1	H7	110.776
C2	C3	N4	178.818	C3	C2	H8	108.042
C3	C2	H9	108.042	H5	C1	H6	108.650
H5	C1	H7	108.650	H6	C1	H7	108.374
H8	C2	H9	106.909

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

using model chemistry: B97D3/aug-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	0.634
2	C	0.640
3	C	-0.117
4	N	-0.272
5	H	-0.198
6	H	-0.173
7	H	-0.173
8	H	-0.170
9	H	-0.170

	x	y	z	Total
	2.337	3.384	0.000	4.112
CHELPG
AIM
ESP

	x	y	z
x	6.967	1.304	0.000
y	1.304	7.204	0.000
z	0.000	0.000	5.295

<r²>	89.254
(<r²>)^1/2	9.447

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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