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	hartrees
Energy at 0K	-172.006912
Energy at 298.15K
HF Energy	-172.006912
Nuclear repulsion energy	102.775176

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'	3174	3010	17.57	75.17	0.71	0.83
2	A'	3092	2933	8.97	71.50	0.12	0.22
3	A'	3088	2929	15.35	135.55	0.01	0.02
4	A'	2403	2279	8.50	54.71	0.29	0.46
5	A'	1539	1460	6.53	11.16	0.74	0.85
6	A'	1509	1432	5.37	17.96	0.72	0.84
7	A'	1453	1378	2.18	2.72	0.63	0.78
8	A'	1378	1307	3.07	5.33	0.60	0.75
9	A'	1114	1056	5.43	3.30	0.17	0.29
10	A'	1039	985	0.77	5.64	0.49	0.66
11	A'	855	811	0.24	4.87	0.18	0.31
12	A'	555	527	1.04	2.01	0.42	0.59
13	A'	214	203	4.34	2.94	0.73	0.84
14	A"	3177	3014	16.70	27.70	0.75	0.86
15	A"	3136	2974	1.22	96.68	0.75	0.86
16	A"	1533	1454	8.34	19.68	0.75	0.86
17	A"	1310	1243	0.03	8.41	0.75	0.86
18	A"	1135	1077	0.27	0.10	0.75	0.86
19	A"	806	765	4.67	0.39	0.75	0.86
20	A"	398	378	0.38	3.67	0.75	0.86
21	A"	223	211	1.05	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.565	0.000
C2	0.000	0.814	0.000
C3	-0.769	-0.434	0.000
N4	-1.365	-1.426	0.000
H5	2.045	1.521	0.000
H6	1.816	0.001	0.886
H7	1.816	0.001	-0.886
H8	-0.295	1.395	0.880
H9	-0.295	1.395	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5343	2.4920	3.5002	1.0935	1.0930	1.0930	2.1762	2.1762
C2	1.5343		1.4663	2.6236	2.1632	2.1785	2.1785	1.0951	1.0951
C3	2.4920	1.4663		1.1574	3.4262	2.7675	2.7675	2.0846	2.0846
N4	3.5002	2.6236	1.1574		4.5067	3.5973	3.5973	3.1434	3.1434
H5	1.0935	2.1632	3.4262	4.5067		1.7742	1.7742	2.5028	2.5028
H6	1.0930	2.1785	2.7675	3.5973	1.7742		1.7722	2.5300	3.0857
H7	1.0930	2.1785	2.7675	3.5973	1.7742	1.7722		3.0857	2.5300
H8	2.1762	1.0951	2.0846	3.1434	2.5028	2.5300	3.0857		1.7608
H9	2.1762	1.0951	2.0846	3.1434	2.5028	3.0857	2.5300	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.286	C1	C2	H8	110.604
C1	C2	H9	110.604	C2	C1	H5	109.679
C2	C1	H6	110.908	C2	C1	H7	110.908
C2	C3	N4	179.320	C3	C2	H8	108.071
C3	C2	H9	108.071	H5	C1	H6	108.475
H5	C1	H7	108.475	H6	C1	H7	108.324
H8	C2	H9	107.011

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

using model chemistry: wB97X-D/6-31G*

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	-0.502
2	C	-0.391
3	C	0.339
4	N	-0.459
5	H	0.184
6	H	0.193
7	H	0.193
8	H	0.221
9	H	0.221

	x	y	z	Total
	2.254	3.285	0.000	3.984
CHELPG
AIM
ESP

	x	y	z
x	5.160	1.196	0.000
y	1.196	5.747	0.000
z	0.000	0.000	3.977

<r²>	87.989
(<r²>)^1/2	9.380

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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