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	hartrees
Energy at 0K	-172.045029
Energy at 298.15K
HF Energy	-172.045029
Nuclear repulsion energy	103.094304

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'	3148	3148	22.53	76.53	0.70	0.83
2	A'	3077	3077	8.84	105.47	0.09	0.16
3	A'	3067	3067	20.61	120.70	0.01	0.02
4	A'	2397	2397	8.97	61.79	0.26	0.41
5	A'	1527	1527	8.20	7.48	0.74	0.85
6	A'	1496	1496	6.67	12.98	0.74	0.85
7	A'	1438	1438	3.18	2.19	0.28	0.44
8	A'	1370	1370	2.90	3.52	0.57	0.73
9	A'	1109	1109	4.99	3.06	0.16	0.28
10	A'	1035	1035	0.94	5.49	0.46	0.63
11	A'	852	852	0.27	4.75	0.15	0.25
12	A'	560	560	0.98	2.11	0.36	0.53
13	A'	216	216	4.16	2.94	0.73	0.84
14	A"	3152	3152	22.86	23.17	0.75	0.86
15	A"	3116	3116	0.91	101.40	0.75	0.86
16	A"	1521	1521	10.13	12.70	0.75	0.86
17	A"	1310	1310	0.05	5.76	0.75	0.86
18	A"	1131	1131	0.36	0.02	0.75	0.86
19	A"	801	801	4.26	0.41	0.75	0.86
20	A"	400	400	0.23	3.25	0.75	0.86
21	A"	223	223	0.86	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.561	0.000
C2	0.000	0.811	0.000
C3	-0.770	-0.432	0.000
N4	-1.362	-1.418	0.000
H5	2.045	1.513	0.000
H6	1.815	-0.003	0.884
H7	1.815	-0.003	-0.884
H8	-0.295	1.392	0.878
H9	-0.295	1.392	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5320	2.4878	3.4886	1.0917	1.0912	1.0912	2.1737	2.1737
C2	1.5320		1.4621	2.6118	2.1623	2.1765	2.1765	1.0934	1.0934
C3	2.4878	1.4621		1.1497	3.4216	2.7652	2.7652	2.0792	2.0792
N4	3.4886	2.6118	1.1497		4.4942	3.5884	3.5884	3.1307	3.1307
H5	1.0917	2.1623	3.4216	4.4942		1.7696	1.7696	2.5026	2.5026
H6	1.0912	2.1765	2.7652	3.5884	1.7696		1.7676	2.5293	3.0824
H7	1.0912	2.1765	2.7652	3.5884	1.7696	1.7676		3.0824	2.5293
H8	2.1737	1.0934	2.0792	3.1307	2.5026	2.5293	3.0824		1.7561
H9	2.1737	1.0934	2.0792	3.1307	2.5026	3.0824	2.5293	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.364	C1	C2	H8	110.676
C1	C2	H9	110.676	C2	C1	H5	109.873
C2	C1	H6	111.027	C2	C1	H7	111.027
C2	C3	N4	179.256	C3	C2	H8	108.033
C3	C2	H9	108.033	H5	C1	H6	108.323
H5	C1	H7	108.323	H6	C1	H7	108.177
H8	C2	H9	106.848

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

using model chemistry: wB97X-D/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	-0.644
2	C	-0.478
3	C	0.120
4	N	-0.247
5	H	0.234
6	H	0.241
7	H	0.241
8	H	0.266
9	H	0.266

	x	y	z	Total
	2.266	3.315	0.000	4.016
CHELPG
AIM
ESP

	x	y	z
x	5.519	1.152	0.000
y	1.152	5.971	0.000
z	0.000	0.000	4.214

<r²>	87.828
(<r²>)^1/2	9.372

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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