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	hartrees
Energy at 0K	-171.909454
Energy at 298.15K
HF Energy	-171.909454
Nuclear repulsion energy	101.785507

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'	3100	3100	28.07	80.08	0.71	0.83
2	A'	3010	3010	26.04	106.13	0.01	0.02
3	A'	2997	2997	11.98	126.53	0.07	0.14
4	A'	2237	2237	7.28	59.19	0.30	0.46
5	A'	1525	1525	7.30	13.08	0.74	0.85
6	A'	1495	1495	6.93	22.42	0.69	0.81
7	A'	1435	1435	1.99	2.50	0.74	0.85
8	A'	1350	1350	1.49	9.73	0.66	0.80
9	A'	1096	1096	6.98	2.31	0.17	0.28
10	A'	1004	1004	0.18	6.73	0.40	0.57
11	A'	830	830	0.02	5.96	0.19	0.31
12	A'	537	537	1.81	2.18	0.35	0.52
13	A'	204	204	2.60	3.56	0.73	0.85
14	A"	3105	3105	28.37	33.59	0.75	0.86
15	A"	3038	3038	4.85	99.11	0.75	0.86
16	A"	1517	1517	8.48	22.66	0.75	0.86
17	A"	1291	1291	0.01	10.92	0.75	0.86
18	A"	1126	1126	0.75	0.07	0.75	0.86
19	A"	806	806	4.75	0.44	0.75	0.86
20	A"	372	372	0.02	3.96	0.75	0.86
21	A"	215	215	0.65	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.566	0.000
C2	0.000	0.819	0.000
C3	-0.778	-0.426	0.000
N4	-1.380	-1.443	0.000
H5	2.063	1.525	0.000
H6	1.830	-0.002	0.890
H7	1.830	-0.002	-0.890
H8	-0.284	1.413	0.883
H9	-0.284	1.413	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5503	2.5114	3.5358	1.0983	1.0978	1.0978	2.1880	2.1880
C2	1.5503		1.4680	2.6502	2.1809	2.1947	2.1947	1.1018	1.1018
C3	2.5114	1.4680		1.1823	3.4469	2.7885	2.7885	2.0992	2.0992
N4	3.5358	2.6502	1.1823		4.5466	3.6300	3.6300	3.1847	3.1847
H5	1.0983	2.1809	3.4469	4.5466		1.7832	1.7832	2.5105	2.5105
H6	1.0978	2.1947	2.7885	3.6300	1.7832		1.7802	2.5444	3.1014
H7	1.0978	2.1947	2.7885	3.6300	1.7832	1.7802		3.1014	2.5444
H8	2.1880	1.1018	2.0992	3.1847	2.5105	2.5444	3.1014		1.7666
H9	2.1880	1.1018	2.0992	3.1847	2.5105	3.1014	2.5444	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.597	C1	C2	H8	110.026
C1	C2	H9	110.026	C2	C1	H5	109.681
C2	C1	H6	110.794	C2	C1	H7	110.794
C2	C3	N4	178.612	C3	C2	H8	108.708
C3	C2	H9	108.708	H5	C1	H6	108.581
H5	C1	H7	108.581	H6	C1	H7	108.345
H8	C2	H9	106.582

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

using model chemistry: B97D3/6-31G

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	-0.419
2	C	-0.329
3	C	0.161
4	N	-0.300
5	H	0.158
6	H	0.168
7	H	0.168
8	H	0.197
9	H	0.197

	x	y	z	Total
	2.237	3.236	0.000	3.934
CHELPG
AIM
ESP

	x	y	z
x	5.263	1.353	0.000
y	1.353	5.939	0.000
z	0.000	0.000	3.934

<r²>	89.453
(<r²>)^1/2	9.458

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

using model chemistry: B97D3/6-31G

States and conformations

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