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	hartrees
Energy at 0K	-171.989951
Energy at 298.15K
HF Energy	-171.989951
Nuclear repulsion energy	102.917191

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'	3183	3025	14.08	75.52	0.71	0.83
2	A'	3100	2947	10.31	29.52	0.29	0.44
3	A'	3096	2942	9.00	190.64	0.02	0.03
4	A'	2440	2319	8.19	54.69	0.29	0.45
5	A'	1521	1445	5.22	11.28	0.74	0.85
6	A'	1486	1413	4.78	18.49	0.72	0.84
7	A'	1429	1358	1.49	2.89	0.65	0.79
8	A'	1359	1291	3.01	4.50	0.62	0.76
9	A'	1104	1049	4.73	3.93	0.16	0.28
10	A'	1039	987	0.94	5.45	0.54	0.70
11	A'	859	816	0.25	5.15	0.18	0.31
12	A'	557	529	1.04	1.95	0.44	0.61
13	A'	213	202	4.15	2.90	0.73	0.84
14	A"	3186	3028	13.29	29.30	0.75	0.86
15	A"	3143	2987	0.84	96.77	0.75	0.86
16	A"	1513	1438	7.11	19.82	0.75	0.86
17	A"	1293	1229	0.01	8.31	0.75	0.86
18	A"	1119	1064	0.30	0.21	0.75	0.86
19	A"	792	753	4.05	0.40	0.75	0.86
20	A"	403	383	0.33	3.64	0.75	0.86
21	A"	225	214	0.99	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.559	0.000
C2	0.000	0.818	0.000
C3	-0.769	-0.431	0.000
N4	-1.360	-1.424	0.000
H5	2.049	1.508	0.000
H6	1.805	-0.008	0.885
H7	1.805	-0.008	-0.885
H8	-0.295	1.397	0.880
H9	-0.295	1.397	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5327	2.4855	3.4886	1.0915	1.0913	1.0913	2.1766	2.1766
C2	1.5327		1.4671	2.6224	2.1623	2.1736	2.1736	1.0937	1.0937
C3	2.4855	1.4671		1.1555	3.4212	2.7550	2.7550	2.0832	2.0832
N4	3.4886	2.6224	1.1555		4.4966	3.5783	3.5783	3.1409	3.1409
H5	1.0915	2.1623	3.4212	4.4966		1.7724	1.7724	2.5067	2.5067
H6	1.0913	2.1736	2.7550	3.5783	1.7724		1.7693	2.5270	3.0822
H7	1.0913	2.1736	2.7550	3.5783	1.7724	1.7693		3.0822	2.5270
H8	2.1766	1.0937	2.0832	3.1409	2.5067	2.5270	3.0822		1.7600
H9	2.1766	1.0937	2.0832	3.1409	2.5067	3.0822	2.5270	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.885	C1	C2	H8	110.827
C1	C2	H9	110.827	C2	C1	H5	109.835
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	N4	179.090	C3	C2	H8	107.989
C3	C2	H9	107.989	H5	C1	H6	108.578
H5	C1	H7	108.578	H6	C1	H7	108.317
H8	C2	H9	107.139

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

using model chemistry: M06-2X/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	-0.368
2	C	-0.288
3	C	0.312
4	N	-0.458
5	H	0.141
6	H	0.151
7	H	0.151
8	H	0.180
9	H	0.180

	x	y	z	Total
	2.215	3.221	0.000	3.909
CHELPG
AIM
ESP

	x	y	z
x	5.234	1.190	0.000
y	1.190	5.810	0.000
z	0.000	0.000	4.037

<r²>	87.734
(<r²>)^1/2	9.367

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

using model chemistry: M06-2X/6-31G**

States and conformations

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