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	hartrees
Energy at 0K	-169.650297
Energy at 298.15K
HF Energy	-169.555427
Nuclear repulsion energy	100.437426

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'	3537	3537	0.22	31.44	0.73	0.84
2	A'	3375	3375	0.10	35.33	0.13	0.24
3	A'	3363	3363	0.60	46.07	0.02	0.04
4	A'	2302	2302	17.56	13.04	0.23	0.37
5	A'	1707	1707	2.95	8.70	0.74	0.85
6	A'	1659	1659	1.92	20.51	0.75	0.85
7	A'	1594	1594	0.17	3.76	0.75	0.86
8	A'	1484	1484	6.05	5.04	0.70	0.83
9	A'	1196	1196	3.71	3.31	0.27	0.43
10	A'	1103	1103	1.02	5.71	0.60	0.75
11	A'	877	877	0.18	4.48	0.21	0.34
12	A'	543	543	0.92	0.84	0.33	0.49
13	A'	213	213	2.16	1.60	0.73	0.84
14	A"	3540	3540	0.18	17.65	0.75	0.86
15	A"	3478	3478	0.32	38.35	0.75	0.86
16	A"	1701	1701	3.49	17.39	0.75	0.86
17	A"	1401	1401	0.00	11.58	0.75	0.86
18	A"	1217	1217	0.34	0.67	0.75	0.86
19	A"	861	861	4.61	0.17	0.75	0.86
20	A"	374	374	0.27	1.69	0.75	0.86
21	A"	212	212	0.52	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.541	0.594	0.000
C2	0.000	0.841	0.000
C3	-0.778	-0.448	0.000
N4	-1.392	-1.485	0.000
H5	2.066	1.560	0.000
H6	1.841	0.029	0.894
H7	1.841	0.029	-0.894
H8	-0.291	1.425	0.892
H9	-0.291	1.425	-0.892

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5602	2.5426	3.5944	1.0999	1.0996	1.0996	2.2004	2.2004
C2	1.5602		1.5061	2.7101	2.1881	2.2019	2.2019	1.1057	1.1057
C3	2.5426	1.5061		1.2040	3.4825	2.8085	2.8085	2.1319	2.1319
N4	3.5944	2.7101	1.2040		4.6076	3.6794	3.6794	3.2365	3.2365
H5	1.0999	2.1881	3.4825	4.6076		1.7877	1.7877	2.5244	2.5244
H6	1.0996	2.2019	2.8085	3.6794	1.7877		1.7871	2.5490	3.1124
H7	1.0996	2.2019	2.8085	3.6794	1.7877	1.7871		3.1124	2.5490
H8	2.2004	1.1057	2.1319	3.2365	2.5244	2.5490	3.1124		1.7849
H9	2.2004	1.1057	2.1319	3.2365	2.5244	3.1124	2.5490	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.018	C1	C2	H8	110.086
C1	C2	H9	110.086	C2	C1	H5	109.466
C2	C1	H6	110.565	C2	C1	H7	110.565
C2	C3	N4	179.505	C3	C2	H8	108.447
C3	C2	H9	108.447	H5	C1	H6	108.742
H5	C1	H7	108.742	H6	C1	H7	108.715
H8	C2	H9	107.633

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

using model chemistry: B2PLYP/STO-3G

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	-0.193
2	C	-0.116
3	C	0.056
4	N	-0.181
5	H	0.079
6	H	0.080
7	H	0.080
8	H	0.097
9	H	0.097

	x	y	z	Total
	1.693	2.521	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	2.701	0.869	0.000
y	0.869	3.272	0.000
z	0.000	0.000	1.979

<r²>	90.482
(<r²>)^1/2	9.512

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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