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	hartrees
Energy at 0K	-172.011146
Energy at 298.15K
HF Energy	-172.011146
Nuclear repulsion energy	101.688999

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'	3049	3043	18.96	75.93	0.71	0.83
2	A'	2977	2971	20.77	129.05	0.01	0.02
3	A'	2969	2963	7.17	196.34	0.04	0.07
4	A'	2240	2235	8.24	104.53	0.18	0.30
5	A'	1439	1437	4.61	3.07	0.72	0.84
6	A'	1408	1405	4.53	9.25	0.66	0.80
7	A'	1356	1353	1.02	0.64	0.50	0.66
8	A'	1284	1281	3.62	3.99	0.40	0.57
9	A'	1049	1047	2.76	5.19	0.12	0.22
10	A'	980	978	0.20	5.42	0.38	0.55
11	A'	812	811	0.05	6.26	0.08	0.14
12	A'	521	520	0.86	1.79	0.11	0.19
13	A'	203	202	3.72	2.21	0.72	0.84
14	A"	3054	3049	18.44	30.49	0.75	0.86
15	A"	3002	2996	1.80	88.75	0.75	0.86
16	A"	1432	1430	6.50	5.51	0.75	0.86
17	A"	1236	1233	0.00	2.21	0.75	0.86
18	A"	1067	1065	0.46	0.21	0.75	0.86
19	A"	760	758	2.53	0.44	0.75	0.86
20	A"	365	364	0.15	1.20	0.75	0.86
21	A"	210	210	0.92	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	0.576	0.000
C2	0.000	0.815	0.000
C3	-0.778	-0.437	0.000
N4	-1.383	-1.443	0.000
H5	2.057	1.548	0.000
H6	1.843	0.009	0.895
H7	1.843	0.009	-0.895
H8	-0.298	1.404	0.889
H9	-0.298	1.404	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5514	2.5228	3.5460	1.1044	1.1037	1.1037	2.1972	2.1972
C2	1.5514		1.4745	2.6478	2.1839	2.2018	2.2018	1.1068	1.1068
C3	2.5228	1.4745		1.1733	3.4609	2.8052	2.8052	2.0998	2.0998
N4	3.5460	2.6478	1.1733		4.5581	3.6491	3.6491	3.1729	3.1729
H5	1.1044	2.1839	3.4609	4.5581		1.7925	1.7925	2.5219	2.5219
H6	1.1037	2.2018	2.8052	3.6491	1.7925		1.7899	2.5553	3.1163
H7	1.1037	2.2018	2.8052	3.6491	1.7925	1.7899		3.1163	2.5553
H8	2.1972	1.1068	2.0998	3.1729	2.5219	2.5553	3.1163		1.7778
H9	2.1972	1.1068	2.0998	3.1729	2.5219	3.1163	2.5553	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.944	C1	C2	H8	110.381
C1	C2	H9	110.381	C2	C1	H5	109.484
C2	C1	H6	110.924	C2	C1	H7	110.924
C2	C3	N4	179.221	C3	C2	H8	108.027
C3	C2	H9	108.027	H5	C1	H6	108.540
H5	C1	H7	108.540	H6	C1	H7	108.361
H8	C2	H9	106.856

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

using model chemistry: BLYP/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	0.981
2	C	0.982
3	C	-0.175
4	N	-0.181
5	H	-0.329
6	H	-0.304
7	H	-0.304
8	H	-0.335
9	H	-0.335

	x	y	z	Total
	2.343	3.382	0.000	4.114
CHELPG
AIM
ESP

	x	y	z
x	7.089	1.328	0.000
y	1.328	7.298	0.000
z	0.000	0.000	5.371

<r²>	90.363
(<r²>)^1/2	9.506

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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