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	hartrees
Energy at 0K	-29.854969
Energy at 298.15K
HF Energy	-29.854969
Nuclear repulsion energy	55.177472

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'	3167	3167	41.77	69.17	0.72	0.83
2	A'	3110	3110	13.65	139.91	0.07	0.13
3	A'	3092	3092	31.22	122.08	0.02	0.04
4	A'	2385	2385	19.63	62.83	0.22	0.36
5	A'	1514	1514	7.63	6.96	0.75	0.86
6	A'	1490	1490	5.52	15.95	0.74	0.85
7	A'	1432	1432	1.73	4.59	0.09	0.16
8	A'	1355	1355	4.60	2.76	0.75	0.86
9	A'	1100	1100	5.50	6.44	0.27	0.42
10	A'	1029	1029	1.76	6.92	0.52	0.69
11	A'	846	846	0.51	7.40	0.16	0.27
12	A'	541	541	1.48	2.19	0.40	0.57
13	A'	210	210	3.30	3.27	0.73	0.85
14	A"	3179	3179	47.60	6.48	0.75	0.86
15	A"	3155	3155	0.12	108.70	0.75	0.86
16	A"	1509	1509	8.98	15.23	0.75	0.86
17	A"	1292	1292	0.02	10.97	0.75	0.86
18	A"	1110	1110	1.12	0.08	0.75	0.86
19	A"	783	783	4.54	0.14	0.75	0.86
20	A"	384	384	0.00	3.23	0.75	0.86
21	A"	215	215	0.88	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.570	0.000
C2	0.000	0.833	0.000
C3	-0.776	-0.438	0.000
N4	-1.373	-1.449	0.000
H5	2.063	1.531	0.000
H6	1.824	0.001	0.892
H7	1.824	0.001	-0.892
H8	-0.300	1.408	0.888
H9	-0.300	1.408	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5481	2.5127	3.5326	1.1004	1.0998	1.0998	2.1962	2.1962
C2	1.5481		1.4893	2.6633	2.1779	2.1944	2.1944	1.0992	1.0992
C3	2.5127	1.4893		1.1741	3.4548	2.7832	2.7832	2.1026	2.1026
N4	3.5326	2.6633	1.1741		4.5480	3.6216	3.6216	3.1778	3.1778
H5	1.1004	2.1779	3.4548	4.5480		1.7871	1.7871	2.5278	2.5278
H6	1.0998	2.1944	2.7832	3.6216	1.7871		1.7845	2.5478	3.1080
H7	1.0998	2.1944	2.7832	3.6216	1.7871	1.7845		3.1080	2.5478
H8	2.1962	1.0992	2.1026	3.1778	2.5278	2.5478	3.1080		1.7756
H9	2.1962	1.0992	2.1026	3.1778	2.5278	3.1080	2.5478	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.615	C1	C2	H8	110.975
C1	C2	H9	110.975	C2	C1	H5	109.467
C2	C1	H6	110.799	C2	C1	H7	110.799
C2	C3	N4	179.177	C3	C2	H8	107.681
C3	C2	H9	107.681	H5	C1	H6	108.635
H5	C1	H7	108.635	H6	C1	H7	108.447
H8	C2	H9	107.741

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.456
2	C	-0.100
3	C	-0.647
4	N	0.382
5	H	0.174
6	H	0.161
7	H	0.161
8	H	0.162
9	H	0.162

	x	y	z	Total
	2.350	3.435	0.000	4.162
CHELPG
AIM
ESP

	x	y	z
x	5.497	1.182	0.000
y	1.182	5.888	0.000
z	0.000	0.000	4.017

<r²>	73.167
(<r²>)^1/2	8.554

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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