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	hartrees
Energy at 0K	-172.020410
Energy at 298.15K
HF Energy	-172.020410
Nuclear repulsion energy	102.732681

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'	3075	3075	19.80	74.07	0.70	0.82
2	A'	3001	3001	22.02	126.62	0.01	0.02
3	A'	2991	2991	7.14	196.20	0.03	0.07
4	A'	2276	2276	9.47	104.30	0.16	0.27
5	A'	1478	1478	4.75	2.95	0.73	0.85
6	A'	1443	1443	5.01	8.72	0.64	0.78
7	A'	1387	1387	1.01	0.43	0.59	0.75
8	A'	1316	1316	2.97	3.71	0.43	0.60
9	A'	1069	1069	3.18	4.68	0.12	0.21
10	A'	990	990	0.14	5.15	0.36	0.53
11	A'	825	825	0.02	6.23	0.07	0.13
12	A'	538	538	0.70	1.56	0.11	0.20
13	A'	204	204	3.91	2.00	0.71	0.83
14	A"	3079	3079	19.10	28.76	0.75	0.86
15	A"	3024	3024	1.66	86.56	0.75	0.86
16	A"	1469	1469	6.80	5.04	0.75	0.86
17	A"	1264	1264	0.00	1.98	0.75	0.86
18	A"	1091	1091	0.44	0.18	0.75	0.86
19	A"	776	776	3.03	0.40	0.75	0.86
20	A"	378	378	0.22	1.08	0.75	0.86
21	A"	213	213	0.98	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.559	0.000
C2	0.000	0.812	0.000
C3	-0.774	-0.427	0.000
N4	-1.367	-1.423	0.000
H5	2.051	1.514	0.000
H6	1.817	-0.006	0.886
H7	1.817	-0.006	-0.886
H8	-0.293	1.397	0.880
H9	-0.293	1.397	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5393	2.4954	3.5009	1.0932	1.0927	1.0927	2.1806	2.1806
C2	1.5393		1.4612	2.6203	2.1678	2.1812	2.1812	1.0962	1.0962
C3	2.4954	1.4612		1.1593	3.4275	2.7704	2.7704	2.0817	2.0817
N4	3.5009	2.6203	1.1593		4.5068	3.5960	3.5960	3.1436	3.1436
H5	1.0932	2.1678	3.4275	4.5068		1.7752	1.7752	2.5060	2.5060
H6	1.0927	2.1812	2.7704	3.5960	1.7752		1.7711	2.5341	3.0884
H7	1.0927	2.1812	2.7704	3.5960	1.7752	1.7711		3.0884	2.5341
H8	2.1806	1.0962	2.0817	3.1436	2.5060	2.5341	3.0884		1.7598
H9	2.1806	1.0962	2.0817	3.1436	2.5060	3.0884	2.5341	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.519	C1	C2	H8	110.538
C1	C2	H9	110.538	C2	C1	H5	109.704
C2	C1	H6	110.793	C2	C1	H7	110.793
C2	C3	N4	178.807	C3	C2	H8	108.132
C3	C2	H9	108.132	H5	C1	H6	108.603
H5	C1	H7	108.603	H6	C1	H7	108.280
H8	C2	H9	106.771

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.426
2	C	0.077
3	C	0.766
4	N	-1.211
5	H	0.192
6	H	0.120
7	H	0.120
8	H	0.182
9	H	0.182

	x	y	z	Total
	2.339	3.368	0.000	4.100
CHELPG
AIM
ESP

	x	y	z
x	6.934	1.245	0.000
y	1.245	7.107	0.000
z	0.000	0.000	5.288

<r²>	88.430
(<r²>)^1/2	9.404

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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