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	hartrees
Energy at 0K	-172.051441
Energy at 298.15K
HF Energy	-172.051441
Nuclear repulsion energy	103.100228

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'	3147	3010	18.58	75.68	0.70	0.82
2	A'	3072	2939	7.54	102.87	0.08	0.15
3	A'	3063	2929	17.44	136.77	0.01	0.01
4	A'	2397	2292	9.45	62.18	0.26	0.41
5	A'	1510	1445	7.18	6.99	0.74	0.85
6	A'	1480	1416	6.43	12.07	0.74	0.85
7	A'	1425	1363	2.44	1.82	0.28	0.43
8	A'	1359	1300	2.95	2.90	0.55	0.71
9	A'	1102	1055	4.43	3.11	0.16	0.28
10	A'	1033	988	0.78	5.40	0.44	0.61
11	A'	851	814	0.18	4.89	0.14	0.24
12	A'	559	535	0.96	2.04	0.36	0.53
13	A'	216	206	4.12	2.95	0.73	0.84
14	A"	3150	3013	18.44	23.47	0.75	0.86
15	A"	3113	2978	0.57	98.68	0.75	0.86
16	A"	1503	1438	9.12	11.46	0.75	0.86
17	A"	1297	1241	0.02	5.13	0.75	0.86
18	A"	1121	1072	0.50	0.03	0.75	0.86
19	A"	798	764	4.10	0.40	0.75	0.86
20	A"	400	382	0.23	3.22	0.75	0.86
21	A"	222	213	0.86	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.561	0.000
C2	0.000	0.810	0.000
C3	-0.769	-0.432	0.000
N4	-1.362	-1.418	0.000
H5	2.043	1.515	0.000
H6	1.813	-0.002	0.884
H7	1.813	-0.002	-0.884
H8	-0.296	1.389	0.879
H9	-0.296	1.389	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5325	2.4886	3.4896	1.0914	1.0912	1.0912	2.1743	2.1743
C2	1.5325		1.4618	2.6114	2.1615	2.1751	2.1751	1.0932	1.0932
C3	2.4886	1.4618		1.1497	3.4212	2.7638	2.7638	2.0770	2.0770
N4	3.4896	2.6114	1.1497		4.4941	3.5873	3.5873	3.1281	3.1281
H5	1.0914	2.1615	3.4212	4.4941		1.7710	1.7710	2.5026	2.5026
H6	1.0912	2.1751	2.7638	3.5873	1.7710		1.7687	2.5271	3.0815
H7	1.0912	2.1751	2.7638	3.5873	1.7710	1.7687		3.0815	2.5271
H8	2.1743	1.0932	2.0770	3.1281	2.5026	2.5271	3.0815		1.7580
H9	2.1743	1.0932	2.0770	3.1281	2.5026	3.0815	2.5271	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.407	C1	C2	H8	110.694
C1	C2	H9	110.694	C2	C1	H5	109.780
C2	C1	H6	110.880	C2	C1	H7	110.880
C2	C3	N4	179.267	C3	C2	H8	107.894
C3	C2	H9	107.894	H5	C1	H6	108.470
H5	C1	H7	108.470	H6	C1	H7	108.288
H8	C2	H9	107.049

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	-0.325
2	C	-0.235
3	C	0.053
4	N	-0.246
5	H	0.132
6	H	0.141
7	H	0.141
8	H	0.170
9	H	0.170

	x	y	z	Total
	2.286	3.320	0.000	4.031
CHELPG
AIM
ESP

	x	y	z
x	5.602	1.164	0.000
y	1.164	6.026	0.000
z	0.000	0.000	4.264

<r²>	87.787
(<r²>)^1/2	9.369

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)