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	hartrees
Energy at 0K	-171.035450
Energy at 298.15K
HF Energy	-171.035450
Nuclear repulsion energy	103.784235

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'	3245	2948	30.04	65.70	0.65	0.79
2	A'	3199	2907	6.43	134.17	0.06	0.12
3	A'	3178	2887	21.95	149.67	0.01	0.01
4	A'	2582	2346	18.78	81.38	0.12	0.22
5	A'	1621	1473	4.81	1.78	0.71	0.83
6	A'	1599	1453	4.01	7.66	0.74	0.85
7	A'	1544	1402	0.62	0.59	0.28	0.43
8	A'	1473	1339	6.29	2.04	0.38	0.55
9	A'	1185	1076	3.90	4.63	0.12	0.21
10	A'	1069	971	1.20	6.44	0.41	0.58
11	A'	879	798	2.74	7.20	0.08	0.14
12	A'	599	545	1.14	1.65	0.18	0.31
13	A'	235	213	6.15	1.94	0.69	0.82
14	A"	3255	2957	28.94	5.58	0.75	0.86
15	A"	3229	2934	0.24	96.14	0.75	0.86
16	A"	1613	1466	6.70	4.86	0.75	0.86
17	A"	1397	1269	0.01	1.94	0.75	0.86
18	A"	1215	1104	0.27	0.02	0.75	0.86
19	A"	850	772	2.63	0.36	0.75	0.86
20	A"	435	395	1.52	1.71	0.75	0.86
21	A"	238	216	1.43	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.560	0.000
C2	0.000	0.810	0.000
C3	-0.772	-0.441	0.000
N4	-1.354	-1.405	0.000
H5	2.033	1.506	0.000
H6	1.808	0.002	0.876
H7	1.808	0.002	-0.876
H8	-0.296	1.378	0.871
H9	-0.296	1.378	-0.871

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5289	2.4904	3.4721	1.0815	1.0811	1.0811	2.1640	2.1640
C2	1.5289		1.4697	2.5959	2.1488	2.1650	2.1650	1.0815	1.0815
C3	2.4904	1.4697		1.1262	3.4143	2.7600	2.7600	2.0724	2.0724
N4	3.4721	2.5959	1.1262		4.4660	3.5698	3.5698	3.1024	3.1024
H5	1.0815	2.1488	3.4143	4.4660		1.7550	1.7550	2.4896	2.4896
H6	1.0811	2.1650	2.7600	3.5698	1.7550		1.7526	2.5133	3.0612
H7	1.0811	2.1650	2.7600	3.5698	1.7550	1.7526		3.0612	2.5133
H8	2.1640	1.0815	2.0724	3.1024	2.4896	2.5133	3.0612		1.7427
H9	2.1640	1.0815	2.0724	3.1024	2.4896	3.0612	2.5133	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.287	C1	C2	H8	110.823
C1	C2	H9	110.823	C2	C1	H5	109.618
C2	C1	H6	110.932	C2	C1	H7	110.932
C2	C3	N4	179.445	C3	C2	H8	107.674
C3	C2	H9	107.674	H5	C1	H6	108.492
H5	C1	H7	108.492	H6	C1	H7	108.302
H8	C2	H9	107.355

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.759
2	C	-0.367
3	C	0.345
4	N	-0.637
5	H	0.305
6	H	0.253
7	H	0.253
8	H	0.304
9	H	0.304

	x	y	z	Total
	2.458	3.562	0.000	4.327
CHELPG
AIM
ESP

	x	y	z
x	6.150	1.011	0.000
y	1.011	6.315	0.000
z	0.000	0.000	4.841

<r²>	87.436
(<r²>)^1/2	9.351

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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