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	hartrees
Energy at 0K	-172.012021
Energy at 298.15K
HF Energy	-172.012021
Nuclear repulsion energy	102.922203

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'	3150	3028	13.86	70.59	0.71	0.83
2	A'	3064	2945	17.30	59.46	0.02	0.04
3	A'	3059	2941	4.31	152.78	0.05	0.09
4	A'	2369	2278	9.60	63.83	0.25	0.40
5	A'	1498	1441	5.05	8.61	0.73	0.85
6	A'	1462	1406	4.78	14.74	0.69	0.82
7	A'	1407	1353	1.07	1.82	0.69	0.82
8	A'	1340	1289	3.38	4.98	0.59	0.74
9	A'	1089	1047	3.82	3.69	0.11	0.20
10	A'	1029	990	0.36	4.34	0.50	0.67
11	A'	849	817	0.07	4.84	0.14	0.24
12	A'	554	532	0.97	1.44	0.32	0.49
13	A'	214	206	4.23	2.21	0.72	0.84
14	A"	3154	3032	12.72	28.95	0.75	0.86
15	A"	3100	2981	1.06	86.86	0.75	0.86
16	A"	1490	1433	6.55	15.23	0.75	0.86
17	A"	1281	1232	0.04	5.92	0.75	0.86
18	A"	1106	1063	0.27	0.16	0.75	0.86
19	A"	785	755	4.58	0.36	0.75	0.86
20	A"	404	389	0.48	2.28	0.75	0.86
21	A"	221	212	1.04	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.565	0.000
C2	0.000	0.808	0.000
C3	-0.768	-0.432	0.000
N4	-1.366	-1.422	0.000
H5	2.043	1.521	0.000
H6	1.819	0.001	0.885
H7	1.819	0.001	-0.885
H8	-0.296	1.392	0.879
H9	-0.296	1.392	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5332	2.4901	3.4983	1.0930	1.0926	1.0926	2.1755	2.1755
C2	1.5332		1.4591	2.6152	2.1635	2.1777	2.1777	1.0959	1.0959
C3	2.4901	1.4591		1.1561	3.4229	2.7680	2.7680	2.0794	2.0794
N4	3.4983	2.6152	1.1561		4.5033	3.5984	3.5984	3.1363	3.1363
H5	1.0930	2.1635	3.4229	4.5033		1.7732	1.7732	2.5018	2.5018
H6	1.0926	2.1777	2.7680	3.5984	1.7732		1.7698	2.5316	3.0853
H7	1.0926	2.1777	2.7680	3.5984	1.7732	1.7698		3.0853	2.5316
H8	2.1755	1.0959	2.0794	3.1363	2.5018	2.5316	3.0853		1.7572
H9	2.1755	1.0959	2.0794	3.1363	2.5018	3.0853	2.5316	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.623	C1	C2	H8	110.584
C1	C2	H9	110.584	C2	C1	H5	109.805
C2	C1	H6	110.948	C2	C1	H7	110.948
C2	C3	N4	179.373	C3	C2	H8	108.112
C3	C2	H9	108.112	H5	C1	H6	108.448
H5	C1	H7	108.448	H6	C1	H7	108.164
H8	C2	H9	106.596

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.443
2	C	-0.366
3	C	0.287
4	N	-0.332
5	H	0.154
6	H	0.168
7	H	0.168
8	H	0.182
9	H	0.182

	x	y	z	Total
	2.254	3.254	0.000	3.958
CHELPG
AIM
ESP

	x	y	z
x	5.573	1.178	0.000
y	1.178	5.965	0.000
z	0.000	0.000	4.243

<r²>	87.734
(<r²>)^1/2	9.367

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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