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	hartrees
Energy at 0K	-171.029408
Energy at 298.15K
HF Energy	-171.029408
Nuclear repulsion energy	103.748922

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'	3248	2944	30.51	69.44	0.66	0.80
2	A'	3202	2902	6.65	131.06	0.07	0.13
3	A'	3180	2882	22.63	137.95	0.01	0.02
4	A'	2587	2344	17.24	66.35	0.18	0.31
5	A'	1621	1469	5.07	2.58	0.72	0.84
6	A'	1599	1450	3.94	9.95	0.74	0.85
7	A'	1543	1399	0.61	0.82	0.15	0.26
8	A'	1473	1335	5.86	1.72	0.42	0.59
9	A'	1185	1074	3.93	3.78	0.13	0.24
10	A'	1069	969	1.29	7.12	0.41	0.58
11	A'	879	797	2.79	6.55	0.11	0.20
12	A'	601	544	1.05	2.13	0.29	0.45
13	A'	236	214	5.91	2.50	0.73	0.84
14	A"	3258	2953	29.65	5.75	0.75	0.86
15	A"	3232	2930	0.18	105.11	0.75	0.86
16	A"	1613	1462	6.75	7.18	0.75	0.86
17	A"	1396	1266	0.02	3.03	0.75	0.86
18	A"	1216	1102	0.25	0.01	0.75	0.86
19	A"	850	771	2.57	0.33	0.75	0.86
20	A"	437	396	1.32	2.75	0.75	0.86
21	A"	239	216	1.38	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.560	0.000
C2	0.000	0.810	0.000
C3	-0.772	-0.441	0.000
N4	-1.354	-1.406	0.000
H5	2.033	1.507	0.000
H6	1.808	0.002	0.877
H7	1.808	0.002	-0.877
H8	-0.296	1.378	0.872
H9	-0.296	1.378	-0.872

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5292	2.4908	3.4732	1.0820	1.0816	1.0816	2.1645	2.1645
C2	1.5292		1.4699	2.5968	2.1495	2.1656	2.1656	1.0820	1.0820
C3	2.4908	1.4699		1.1269	3.4152	2.7606	2.7606	2.0731	2.0731
N4	3.4732	2.5968	1.1269		4.4676	3.5710	3.5710	3.1036	3.1036
H5	1.0820	2.1495	3.4152	4.4676		1.7558	1.7558	2.4903	2.4903
H6	1.0816	2.1656	2.7606	3.5710	1.7558		1.7534	2.5140	3.0622
H7	1.0816	2.1656	2.7606	3.5710	1.7558	1.7534		3.0622	2.5140
H8	2.1645	1.0820	2.0731	3.1036	2.4903	2.5140	3.0622		1.7435
H9	2.1645	1.0820	2.0731	3.1036	2.4903	3.0622	2.5140	1.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.283	C1	C2	H8	110.818
C1	C2	H9	110.818	C2	C1	H5	109.622
C2	C1	H6	110.931	C2	C1	H7	110.931
C2	C3	N4	179.464	C3	C2	H8	107.682
C3	C2	H9	107.682	H5	C1	H6	108.489
H5	C1	H7	108.489	H6	C1	H7	108.305
H8	C2	H9	107.353

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

using model chemistry: HF/Def2TZVPP

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	-0.164
2	C	0.086
3	C	-0.168
4	N	-0.133
5	H	0.070
6	H	0.071
7	H	0.071
8	H	0.084
9	H	0.084

	x	y	z	Total
	2.446	3.546	0.000	4.308
CHELPG
AIM
ESP

	x	y	z
x	5.818	1.069	0.000
y	1.069	6.111	0.000
z	0.000	0.000	4.542

<r²>	87.478
(<r²>)^1/2	9.353

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

using model chemistry: HF/Def2TZVPP

States and conformations

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