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	hartrees
Energy at 0K	-172.018791
Energy at 298.15K
HF Energy	-172.018791
Nuclear repulsion energy	102.773202

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	3016	17.61	81.07	0.69	0.82
2	A'	3087	2940	7.14	108.69	0.08	0.15
3	A'	3077	2931	19.32	148.10	0.01	0.01
4	A'	2390	2276	12.27	79.09	0.20	0.34
5	A'	1516	1443	7.66	6.38	0.73	0.84
6	A'	1486	1415	6.69	11.67	0.74	0.85
7	A'	1434	1365	2.94	2.08	0.34	0.51
8	A'	1361	1296	3.23	3.38	0.62	0.77
9	A'	1104	1052	4.90	4.10	0.13	0.24
10	A'	1033	983	0.83	5.99	0.46	0.63
11	A'	850	810	0.23	5.12	0.13	0.23
12	A'	552	526	1.08	2.46	0.34	0.50
13	A'	212	202	4.20	3.48	0.74	0.85
14	A"	3171	3019	16.33	24.88	0.75	0.86
15	A"	3134	2984	0.38	96.50	0.75	0.86
16	A"	1510	1438	9.96	11.58	0.75	0.86
17	A"	1296	1234	0.00	5.36	0.75	0.86
18	A"	1122	1068	0.51	0.04	0.75	0.86
19	A"	800	761	3.65	0.42	0.75	0.86
20	A"	393	374	0.17	3.58	0.75	0.86
21	A"	222	212	0.92	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.567	0.000
C2	0.000	0.814	0.000
C3	-0.769	-0.435	0.000
N4	-1.365	-1.427	0.000
H5	2.042	1.524	0.000
H6	1.818	0.004	0.886
H7	1.818	0.004	-0.886
H8	-0.298	1.391	0.881
H9	-0.298	1.391	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5342	2.4931	3.5023	1.0927	1.0924	1.0924	2.1771	2.1771
C2	1.5342		1.4663	2.6242	2.1622	2.1781	2.1781	1.0944	1.0944
C3	2.4931	1.4663		1.1580	3.4260	2.7689	2.7689	2.0811	2.0811
N4	3.5023	2.6242	1.1580		4.5075	3.6003	3.6003	3.1398	3.1398
H5	1.0927	2.1622	3.4260	4.5075		1.7730	1.7730	2.5042	2.5042
H6	1.0924	2.1781	2.7689	3.6003	1.7730		1.7712	2.5301	3.0855
H7	1.0924	2.1781	2.7689	3.6003	1.7730	1.7712		3.0855	2.5301
H8	2.1771	1.0944	2.0811	3.1398	2.5042	2.5301	3.0855		1.7611
H9	2.1771	1.0944	2.0811	3.1398	2.5042	3.0855	2.5301	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.363	C1	C2	H8	110.723
C1	C2	H9	110.723	C2	C1	H5	109.645
C2	C1	H6	110.924	C2	C1	H7	110.924
C2	C3	N4	179.352	C3	C2	H8	107.842
C3	C2	H9	107.842	H5	C1	H6	108.469
H5	C1	H7	108.469	H6	C1	H7	108.337
H8	C2	H9	107.142

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

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

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	-0.492
2	C	-0.216
3	C	0.240
4	N	-0.473
5	H	0.172
6	H	0.180
7	H	0.180
8	H	0.204
9	H	0.204

	x	y	z	Total
	2.382	3.480	0.000	4.217
CHELPG
AIM
ESP

	x	y	z
x	5.874	1.272	0.000
y	1.272	6.457	0.000
z	0.000	0.000	4.523

<r²>	88.425
(<r²>)^1/2	9.403

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

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

States and conformations

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