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	hartrees
Energy at 0K	-172.037702
Energy at 298.15K
HF Energy	-172.037702
Nuclear repulsion energy	103.453672

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'	3162	3026	15.86	73.70	0.70	0.82
2	A'	3082	2949	15.30	10.23	0.74	0.85
3	A'	3079	2947	6.58	262.66	0.02	0.03
4	A'	2398	2295	11.23	75.74	0.22	0.36
5	A'	1509	1444	7.17	5.98	0.75	0.86
6	A'	1475	1411	7.09	12.19	0.73	0.84
7	A'	1420	1359	2.06	1.29	0.31	0.48
8	A'	1353	1295	2.62	3.05	0.62	0.77
9	A'	1099	1051	4.25	2.96	0.14	0.25
10	A'	1037	992	0.56	5.45	0.43	0.60
11	A'	855	818	0.05	4.87	0.14	0.24
12	A'	555	531	1.04	2.39	0.32	0.48
13	A'	214	204	3.96	3.26	0.74	0.85
14	A"	3167	3030	14.74	27.67	0.75	0.86
15	A"	3119	2985	0.53	91.39	0.75	0.86
16	A"	1501	1436	8.95	10.36	0.75	0.86
17	A"	1292	1237	0.00	5.28	0.75	0.86
18	A"	1115	1067	0.42	0.11	0.75	0.86
19	A"	789	755	3.66	0.31	0.75	0.86
20	A"	398	380	0.17	3.30	0.75	0.86
21	A"	221	212	0.92	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.562	0.000
C2	0.000	0.805	0.000
C3	-0.765	-0.431	0.000
N4	-1.357	-1.415	0.000
H5	2.033	1.513	0.000
H6	1.809	0.001	0.881
H7	1.809	0.001	-0.881
H8	-0.297	1.384	0.875
H9	-0.297	1.384	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5254	2.4785	3.4791	1.0878	1.0874	1.0874	2.1661	2.1661
C2	1.5254		1.4538	2.6021	2.1528	2.1672	2.1672	1.0904	1.0904
C3	2.4785	1.4538		1.1483	3.4073	2.7553	2.7553	2.0683	2.0683
N4	3.4791	2.6021	1.1483		4.4797	3.5790	3.5790	3.1179	3.1179
H5	1.0878	2.1528	3.4073	4.4797		1.7642	1.7642	2.4924	2.4924
H6	1.0874	2.1672	2.7553	3.5790	1.7642		1.7618	2.5196	3.0713
H7	1.0874	2.1672	2.7553	3.5790	1.7642	1.7618		3.0713	2.5196
H8	2.1661	1.0904	2.0683	3.1179	2.4924	2.5196	3.0713		1.7507
H9	2.1661	1.0904	2.0683	3.1179	2.4924	3.0713	2.5196	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.571	C1	C2	H8	110.706
C1	C2	H9	110.706	C2	C1	H5	109.804
C2	C1	H6	110.973	C2	C1	H7	110.973
C2	C3	N4	179.284	C3	C2	H8	107.919
C3	C2	H9	107.919	H5	C1	H6	108.398
H5	C1	H7	108.398	H6	C1	H7	108.213
H8	C2	H9	106.791

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

using model chemistry: B1B95/TZVP

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	-0.363
2	C	-0.258
3	C	-0.001
4	N	-0.119
5	H	0.143
6	H	0.137
7	H	0.137
8	H	0.162
9	H	0.162

	x	y	z	Total
	2.320	3.365	0.000	4.087
CHELPG
AIM
ESP

	x	y	z
x	5.865	1.244	0.000
y	1.244	6.345	0.000
z	0.000	0.000	4.504

<r²>	87.389
(<r²>)^1/2	9.348

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

using model chemistry: B1B95/TZVP

States and conformations

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