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	hartrees
Energy at 0K	-172.019058
Energy at 298.15K
HF Energy	-172.019058
Nuclear repulsion energy	102.979357

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'	3160	3160	15.19	70.02	0.70	0.83
2	A'	3078	3078	7.44	83.80	0.09	0.17
3	A'	3071	3071	14.99	121.71	0.01	0.02
4	A'	2394	2394	9.47	58.58	0.25	0.40
5	A'	1510	1510	5.26	8.54	0.73	0.85
6	A'	1478	1478	4.85	14.29	0.71	0.83
7	A'	1423	1423	1.34	1.77	0.64	0.78
8	A'	1355	1355	3.59	4.20	0.58	0.73
9	A'	1100	1100	4.02	3.67	0.12	0.22
10	A'	1032	1032	0.57	4.94	0.48	0.65
11	A'	850	850	0.21	4.97	0.14	0.24
12	A'	558	558	0.93	1.50	0.35	0.51
13	A'	215	215	4.55	2.28	0.72	0.84
14	A"	3163	3163	14.13	23.70	0.75	0.86
15	A"	3123	3123	0.72	90.64	0.75	0.86
16	A"	1503	1503	6.91	15.28	0.75	0.86
17	A"	1293	1293	0.03	5.94	0.75	0.86
18	A"	1119	1119	0.27	0.13	0.75	0.86
19	A"	796	796	4.20	0.36	0.75	0.86
20	A"	405	405	0.62	2.46	0.75	0.86
21	A"	222	222	1.12	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.561	0.000
C2	0.000	0.812	0.000
C3	-0.769	-0.433	0.000
N4	-1.364	-1.420	0.000
H5	2.045	1.515	0.000
H6	1.813	-0.004	0.885
H7	1.813	-0.004	-0.885
H8	-0.295	1.393	0.880
H9	-0.295	1.393	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5337	2.4891	3.4929	1.0924	1.0921	1.0921	2.1755	2.1755
C2	1.5337		1.4632	2.6156	2.1626	2.1764	2.1764	1.0942	1.0942
C3	2.4891	1.4632		1.1525	3.4225	2.7631	2.7631	2.0807	2.0807
N4	3.4929	2.6156	1.1525		4.4983	3.5890	3.5890	3.1345	3.1345
H5	1.0924	2.1626	3.4225	4.4983		1.7733	1.7733	2.5028	2.5028
H6	1.0921	2.1764	2.7631	3.5890	1.7733		1.7702	2.5284	3.0833
H7	1.0921	2.1764	2.7631	3.5890	1.7733	1.7702		3.0833	2.5284
H8	2.1755	1.0942	2.0807	3.1345	2.5028	2.5284	3.0833		1.7591
H9	2.1755	1.0942	2.0807	3.1345	2.5028	3.0833	2.5284	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.287	C1	C2	H8	110.644
C1	C2	H9	110.644	C2	C1	H5	109.733
C2	C1	H6	110.839	C2	C1	H7	110.839
C2	C3	N4	179.358	C3	C2	H8	108.034
C3	C2	H9	108.034	H5	C1	H6	108.538
H5	C1	H7	108.538	H6	C1	H7	108.285
H8	C2	H9	106.999

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.431
2	C	-0.349
3	C	0.249
4	N	-0.310
5	H	0.152
6	H	0.164
7	H	0.164
8	H	0.180
9	H	0.180

	x	y	z	Total
	2.268	3.284	0.000	3.991
CHELPG
AIM
ESP

	x	y	z
x	5.508	1.144	0.000
y	1.144	5.920	0.000
z	0.000	0.000	4.244

<r²>	87.650
(<r²>)^1/2	9.362

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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