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	hartrees
Energy at 0K	-171.891473
Energy at 298.15K
HF Energy	-171.700730
Nuclear repulsion energy	102.262019

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'	3164	3030	16.26	79.02	0.72	0.83
2	A'	3080	2950	7.03	131.49	0.07	0.13
3	A'	3076	2946	18.02	111.09	0.01	0.02
4	A'	2293	2196	1.72	51.67	0.25	0.41
5	A'	1495	1432	4.74	7.94	0.74	0.85
6	A'	1464	1402	4.08	15.25	0.72	0.84
7	A'	1412	1353	0.44	1.57	0.49	0.66
8	A'	1350	1293	4.69	3.16	0.52	0.68
9	A'	1097	1051	3.03	4.22	0.15	0.26
10	A'	1036	992	0.62	4.84	0.52	0.69
11	A'	850	814	0.25	5.32	0.14	0.24
12	A'	540	517	0.81	1.50	0.33	0.50
13	A'	211	202	3.30	2.54	0.73	0.84
14	A"	3168	3034	15.35	31.20	0.75	0.86
15	A"	3123	2991	1.51	100.71	0.75	0.86
16	A"	1486	1423	6.56	14.55	0.75	0.86
17	A"	1289	1234	0.00	5.12	0.75	0.86
18	A"	1111	1064	0.59	0.15	0.75	0.86
19	A"	791	758	3.22	0.36	0.75	0.86
20	A"	389	373	0.10	2.49	0.75	0.86
21	A"	228	219	0.77	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.574	0.000
C2	0.000	0.817	0.000
C3	-0.770	-0.435	0.000
N4	-1.367	-1.441	0.000
H5	2.048	1.537	0.000
H6	1.823	0.007	0.891
H7	1.823	0.007	-0.891
H8	-0.301	1.401	0.884
H9	-0.301	1.401	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5352	2.4987	3.5178	1.0995	1.0994	1.0994	2.1829	2.1829
C2	1.5352		1.4699	2.6398	2.1706	2.1841	2.1841	1.1015	1.1015
C3	2.4987	1.4699		1.1699	3.4390	2.7764	2.7764	2.0912	2.0912
N4	3.5178	2.6398	1.1699		4.5310	3.6147	3.6147	3.1616	3.1616
H5	1.0995	2.1706	3.4390	4.5310		1.7840	1.7840	2.5132	2.5132
H6	1.0994	2.1841	2.7764	3.6147	1.7840		1.7810	2.5397	3.0984
H7	1.0994	2.1841	2.7764	3.6147	1.7840	1.7810		3.0984	2.5397
H8	2.1829	1.1015	2.0912	3.1616	2.5132	2.5397	3.0984		1.7687
H9	2.1829	1.1015	2.0912	3.1616	2.5132	3.0984	2.5397	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.480	C1	C2	H8	110.690
C1	C2	H9	110.690	C2	C1	H5	109.841
C2	C1	H6	110.914	C2	C1	H7	110.914
C2	C3	N4	179.148	C3	C2	H8	107.971
C3	C2	H9	107.971	H5	C1	H6	108.451
H5	C1	H7	108.451	H6	C1	H7	108.193
H8	C2	H9	106.818

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

using model chemistry: B2PLYP/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	-0.042
2	C	-0.032
3	C	-0.108
4	N	-0.105
5	H	0.038
6	H	0.052
7	H	0.052
8	H	0.072
9	H	0.072

	x	y	z	Total
	2.126	3.111	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	5.470	1.135	0.001
y	1.135	5.883	0.000
z	0.001	0.000	4.161

<r²>	88.866
(<r²>)^1/2	9.427

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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