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	hartrees
Energy at 0K	-171.958189
Energy at 298.15K
HF Energy	-171.736131
Nuclear repulsion energy	102.790980

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'	3149	3149	19.77	75.07	0.71	0.83
2	A'	3076	3076	9.10	85.74	0.10	0.19
3	A'	3071	3071	16.21	155.89	0.01	0.02
4	A'	2297	2297	1.99	55.75	0.25	0.40
5	A'	1522	1522	6.03	6.43	0.74	0.85
6	A'	1492	1492	5.08	12.86	0.74	0.85
7	A'	1433	1433	1.57	1.64	0.29	0.45
8	A'	1365	1365	2.99	3.19	0.53	0.69
9	A'	1105	1105	3.59	3.16	0.15	0.26
10	A'	1029	1029	0.53	5.74	0.45	0.62
11	A'	847	847	0.22	5.10	0.14	0.24
12	A'	548	548	0.83	1.86	0.33	0.50
13	A'	213	213	3.82	2.81	0.73	0.84
14	A"	3154	3154	19.66	25.70	0.75	0.86
15	A"	3113	3113	1.15	97.56	0.75	0.86
16	A"	1515	1515	7.86	11.29	0.75	0.86
17	A"	1304	1304	0.00	5.14	0.75	0.86
18	A"	1127	1127	0.43	0.09	0.75	0.86
19	A"	799	799	3.03	0.34	0.75	0.86
20	A"	392	392	0.19	2.88	0.75	0.86
21	A"	228	228	0.85	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.565	0.000
C2	0.000	0.813	0.000
C3	-0.769	-0.432	0.000
N4	-1.366	-1.427	0.000
H5	2.046	1.518	0.000
H6	1.815	0.002	0.884
H7	1.815	0.002	-0.884
H8	-0.294	1.393	0.878
H9	-0.294	1.393	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5352	2.4926	3.5027	1.0910	1.0904	1.0904	2.1747	2.1747
C2	1.5352		1.4637	2.6237	2.1642	2.1761	2.1761	1.0927	1.0927
C3	2.4926	1.4637		1.1601	3.4251	2.7660	2.7660	2.0800	2.0800
N4	3.5027	2.6237	1.1601		4.5074	3.5976	3.5976	3.1417	3.1417
H5	1.0910	2.1642	3.4251	4.5074		1.7705	1.7705	2.5029	2.5029
H6	1.0904	2.1761	2.7660	3.5976	1.7705		1.7675	2.5270	3.0807
H7	1.0904	2.1761	2.7660	3.5976	1.7705	1.7675		3.0807	2.5270
H8	2.1747	1.0927	2.0800	3.1417	2.5029	2.5270	3.0807		1.7568
H9	2.1747	1.0927	2.0800	3.1417	2.5029	3.0807	2.5270	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.424	C1	C2	H8	110.570
C1	C2	H9	110.570	C2	C1	H5	109.840
C2	C1	H6	110.815	C2	C1	H7	110.815
C2	C3	N4	179.225	C3	C2	H8	108.034
C3	C2	H9	108.034	H5	C1	H6	108.508
H5	C1	H7	108.508	H6	C1	H7	108.284
H8	C2	H9	107.007

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-0.291
2	C	-0.199
3	C	0.039
4	N	-0.235
5	H	0.119
6	H	0.128
7	H	0.128
8	H	0.155
9	H	0.155

	x	y	z	Total
	2.206	3.218	0.000	3.902
CHELPG
AIM
ESP

	x	y	z
x	5.594	1.157	0.001
y	1.157	5.997	0.000
z	0.001	0.000	4.251

<r²>	88.369
(<r²>)^1/2	9.400

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

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