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	hartrees
Energy at 0K	-171.894411
Energy at 298.15K
HF Energy	-171.700765
Nuclear repulsion energy	102.292183

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'	3166	3033	16.16	78.93	0.72	0.83
2	A'	3082	2953	6.99	131.99	0.07	0.12
3	A'	3077	2949	17.99	110.36	0.01	0.02
4	A'	2294	2198	1.74	51.65	0.25	0.41
5	A'	1496	1434	4.77	7.93	0.74	0.85
6	A'	1464	1403	4.10	15.23	0.72	0.84
7	A'	1413	1354	0.45	1.57	0.49	0.66
8	A'	1351	1295	4.66	3.15	0.52	0.68
9	A'	1098	1052	3.05	4.22	0.15	0.26
10	A'	1036	993	0.62	4.82	0.52	0.69
11	A'	851	815	0.24	5.31	0.13	0.24
12	A'	541	518	0.79	1.50	0.34	0.50
13	A'	211	202	3.31	2.53	0.73	0.84
14	A"	3170	3038	15.24	31.25	0.75	0.86
15	A"	3125	2995	1.51	100.49	0.75	0.86
16	A"	1487	1425	6.60	14.53	0.75	0.86
17	A"	1289	1236	0.00	5.11	0.75	0.86
18	A"	1111	1065	0.59	0.15	0.75	0.86
19	A"	791	758	3.24	0.36	0.75	0.86
20	A"	390	373	0.10	2.48	0.75	0.86
21	A"	228	219	0.77	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.574	0.000
C2	0.000	0.817	0.000
C3	-0.770	-0.435	0.000
N4	-1.366	-1.441	0.000
H5	2.048	1.535	0.000
H6	1.822	0.006	0.890
H7	1.822	0.006	-0.890
H8	-0.300	1.401	0.884
H9	-0.300	1.401	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5348	2.4977	3.5158	1.0992	1.0991	1.0991	2.1824	2.1824
C2	1.5348		1.4695	2.6391	2.1701	2.1836	2.1836	1.1012	1.1012
C3	2.4977	1.4695		1.1697	3.4379	2.7754	2.7754	2.0906	2.0906
N4	3.5158	2.6391	1.1697		4.5290	3.6122	3.6122	3.1612	3.1612
H5	1.0992	2.1701	3.4379	4.5290		1.7835	1.7835	2.5127	2.5127
H6	1.0991	2.1836	2.7754	3.6122	1.7835		1.7805	2.5391	3.0976
H7	1.0991	2.1836	2.7754	3.6122	1.7835	1.7805		3.0976	2.5391
H8	2.1824	1.1012	2.0906	3.1612	2.5127	2.5391	3.0976		1.7682
H9	2.1824	1.1012	2.0906	3.1612	2.5127	3.0976	2.5391	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.463	C1	C2	H8	110.697
C1	C2	H9	110.697	C2	C1	H5	109.845
C2	C1	H6	110.915	C2	C1	H7	110.915
C2	C3	N4	179.048	C3	C2	H8	107.975
C3	C2	H9	107.975	H5	C1	H6	108.450
H5	C1	H7	108.450	H6	C1	H7	108.188
H8	C2	H9	106.813

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.041
2	C	-0.031
3	C	-0.108
4	N	-0.105
5	H	0.038
6	H	0.052
7	H	0.052
8	H	0.072
9	H	0.072

	x	y	z	Total
	2.125	3.112	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	5.465	1.133	0.001
y	1.133	5.881	0.000
z	0.001	0.000	4.158

<r²>	88.806
(<r²>)^1/2	9.424

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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