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	hartrees
Energy at 0K	-171.999976
Energy at 298.15K
HF Energy	-171.999976
Nuclear repulsion energy	102.700409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	16.75
2	A'	3078	2944	18.91
3	A'	3071	2938	5.36
4	A'	2378	2275	8.98
5	A'	1529	1463	6.34
6	A'	1494	1430	5.27
7	A'	1437	1375	1.78
8	A'	1363	1304	2.97
9	A'	1103	1055	5.24
10	A'	1035	990	0.49
11	A'	854	817	0.06
12	A'	551	528	1.09
13	A'	213	204	4.05
14	A"	3166	3029	15.80
15	A"	3112	2977	1.72
16	A"	1522	1456	8.02
17	A"	1299	1243	0.06
18	A"	1123	1074	0.27
19	A"	796	762	5.15
20	A"	399	381	0.28
21	A"	226	216	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.568	0.000
C2	0.000	0.811	0.000
C3	-0.768	-0.434	0.000
N4	-1.367	-1.429	0.000
H5	2.043	1.527	0.000
H6	1.821	0.005	0.886
H7	1.821	0.005	-0.886
H8	-0.296	1.395	0.880
H9	-0.296	1.395	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5341	2.4935	3.5061	1.0945	1.0938	1.0938	2.1767	2.1767
C2	1.5341		1.4631	2.6239	2.1648	2.1798	2.1798	1.0968	1.0968
C3	2.4935	1.4631		1.1609	3.4277	2.7722	2.7722	2.0837	2.0837
N4	3.5061	2.6239	1.1609		4.5127	3.6066	3.6066	3.1452	3.1452
H5	1.0945	2.1648	3.4277	4.5127		1.7747	1.7747	2.5030	2.5030
H6	1.0938	2.1798	2.7722	3.6066	1.7747		1.7724	2.5329	3.0879
H7	1.0938	2.1798	2.7722	3.6066	1.7747	1.7724		3.0879	2.5329
H8	2.1767	1.0968	2.0837	3.1452	2.5030	2.5329	3.0879		1.7600
H9	2.1767	1.0968	2.0837	3.1452	2.5030	3.0879	2.5329	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.578	C1	C2	H8	110.553
C1	C2	H9	110.553	C2	C1	H5	109.759
C2	C1	H6	110.989	C2	C1	H7	110.989
C2	C3	N4	179.366	C3	C2	H8	108.116
C3	C2	H9	108.116	H5	C1	H6	108.395
H5	C1	H7	108.395	H6	C1	H7	108.232
H8	C2	H9	106.704

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

using model chemistry: B3PW91/6-31G*

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	-0.512
2	C	-0.401
3	C	0.369
4	N	-0.481
5	H	0.186
6	H	0.197
7	H	0.197
8	H	0.223
9	H	0.223

	x	y	z	Total
	2.242	3.256	0.000	3.953
CHELPG
AIM
ESP

	x	y	z
x	5.233	1.239	0.000
y	1.239	5.799	0.000
z	0.000	0.000	3.973

<r²>	88.099
(<r²>)^1/2	9.386

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

using model chemistry: B3PW91/6-31G*

States and conformations

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