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	hartrees
Energy at 0K	-172.018024
Energy at 298.15K
HF Energy	-172.018024
Nuclear repulsion energy	102.727809

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'	3076	3033	21.11	77.51	0.70	0.83
2	A'	3002	2960	22.53	105.84	0.01	0.03
3	A'	2992	2950	7.35	177.38	0.04	0.08
4	A'	2280	2248	8.06	81.24	0.23	0.37
5	A'	1479	1459	4.72	5.00	0.74	0.85
6	A'	1444	1424	4.85	11.15	0.66	0.80
7	A'	1388	1369	0.93	0.74	0.46	0.63
8	A'	1317	1298	2.71	4.06	0.49	0.66
9	A'	1069	1054	3.26	3.28	0.12	0.21
10	A'	991	977	0.14	5.30	0.38	0.55
11	A'	825	814	0.02	5.45	0.10	0.18
12	A'	538	531	0.73	1.62	0.19	0.32
13	A'	204	201	3.56	2.40	0.73	0.85
14	A"	3080	3037	20.84	30.99	0.75	0.86
15	A"	3024	2981	2.27	91.48	0.75	0.86
16	A"	1470	1450	6.44	8.28	0.75	0.86
17	A"	1264	1246	0.00	3.20	0.75	0.86
18	A"	1090	1075	0.43	0.13	0.75	0.86
19	A"	777	766	3.23	0.35	0.75	0.86
20	A"	378	373	0.13	1.83	0.75	0.86
21	A"	213	210	0.91	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.560	0.000
C2	0.000	0.812	0.000
C3	-0.773	-0.427	0.000
N4	-1.367	-1.423	0.000
H5	2.052	1.514	0.000
H6	1.818	-0.006	0.885
H7	1.818	-0.006	-0.885
H8	-0.292	1.397	0.880
H9	-0.292	1.397	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5391	2.4953	3.5014	1.0933	1.0927	1.0927	2.1804	2.1804
C2	1.5391		1.4608	2.6203	2.1684	2.1811	2.1811	1.0964	1.0964
C3	2.4953	1.4608		1.1597	3.4279	2.7703	2.7703	2.0819	2.0819
N4	3.5014	2.6203	1.1597		4.5076	3.5966	3.5966	3.1441	3.1441
H5	1.0933	2.1684	3.4279	4.5076		1.7751	1.7751	2.5064	2.5064
H6	1.0927	2.1811	2.7703	3.5966	1.7751		1.7708	2.5343	3.0884
H7	1.0927	2.1811	2.7703	3.5966	1.7751	1.7708		3.0884	2.5343
H8	2.1804	1.0964	2.0819	3.1441	2.5064	2.5343	3.0884		1.7593
H9	2.1804	1.0964	2.0819	3.1441	2.5064	3.0884	2.5343	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.541	C1	C2	H8	110.526
C1	C2	H9	110.526	C2	C1	H5	109.762
C2	C1	H6	110.795	C2	C1	H7	110.795
C2	C3	N4	178.835	C3	C2	H8	108.161
C3	C2	H9	108.161	H5	C1	H6	108.590
H5	C1	H7	108.590	H6	C1	H7	108.243
H8	C2	H9	106.711

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

using model chemistry: B97D3/cc-pVTZ

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	-0.238
2	C	-0.116
3	C	-0.099
4	N	-0.052
5	H	0.090
6	H	0.099
7	H	0.099
8	H	0.109
9	H	0.109

	x	y	z	Total
	2.275	3.275	0.000	3.988
CHELPG
AIM
ESP

	x	y	z
x	6.338	1.252	0.000
y	1.252	6.601	0.000
z	0.000	0.000	4.752

<r²>	88.288
(<r²>)^1/2	9.396

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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