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	hartrees
Energy at 0K	-171.986394
Energy at 298.15K
HF Energy	-171.755429
Nuclear repulsion energy	103.009023

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'	3144	3021	15.89	65.99	0.70	0.82
2	A'	3072	2952	8.62	65.05	0.11	0.19
3	A'	3067	2948	13.04	235.07	0.00	0.01
4	A'	2286	2197	4.29	82.24	0.15	0.27
5	A'	1520	1461	5.11	2.60	0.73	0.84
6	A'	1489	1431	5.07	7.83	0.69	0.82
7	A'	1430	1374	1.18	0.48	0.43	0.60
8	A'	1359	1306	3.53	2.77	0.39	0.56
9	A'	1102	1059	3.34	5.02	0.11	0.20
10	A'	1024	984	0.34	4.96	0.39	0.56
11	A'	844	811	0.17	6.45	0.07	0.12
12	A'	544	523	0.71	1.40	0.14	0.24
13	A'	210	202	4.38	1.93	0.71	0.83
14	A"	3148	3026	14.76	21.63	0.75	0.86
15	A"	3107	2986	0.43	81.60	0.75	0.86
16	A"	1513	1454	7.23	4.89	0.75	0.86
17	A"	1302	1252	0.00	1.90	0.75	0.86
18	A"	1125	1081	0.42	0.10	0.75	0.86
19	A"	795	764	2.86	0.36	0.75	0.86
20	A"	385	370	0.44	1.20	0.75	0.86
21	A"	222	213	1.11	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.563	0.000
C2	0.000	0.813	0.000
C3	-0.768	-0.431	0.000
N4	-1.363	-1.424	0.000
H5	2.042	1.513	0.000
H6	1.811	0.001	0.881
H7	1.811	0.001	-0.881
H8	-0.294	1.390	0.876
H9	-0.294	1.390	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5321	2.4868	3.4943	1.0880	1.0875	1.0875	2.1707	2.1707
C2	1.5321		1.4615	2.6191	2.1589	2.1716	2.1716	1.0899	1.0899
C3	2.4868	1.4615		1.1576	3.4168	2.7592	2.7592	2.0758	2.0758
N4	3.4943	2.6191	1.1576		4.4965	3.5886	3.5886	3.1353	3.1353
H5	1.0880	2.1589	3.4168	4.4965		1.7657	1.7657	2.4980	2.4980
H6	1.0875	2.1716	2.7592	3.5886	1.7657		1.7626	2.5222	3.0742
H7	1.0875	2.1716	2.7592	3.5886	1.7657	1.7626		3.0742	2.5222
H8	2.1707	1.0899	2.0758	3.1353	2.4980	2.5222	3.0742		1.7526
H9	2.1707	1.0899	2.0758	3.1353	2.4980	3.0742	2.5222	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.319	C1	C2	H8	110.633
C1	C2	H9	110.633	C2	C1	H5	109.804
C2	C1	H6	110.843	C2	C1	H7	110.843
C2	C3	N4	179.227	C3	C2	H8	108.012
C3	C2	H9	108.012	H5	C1	H6	108.509
H5	C1	H7	108.509	H6	C1	H7	108.261
H8	C2	H9	107.034

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.787
2	C	-0.108
3	C	0.117
4	N	-0.462
5	H	0.247
6	H	0.255
7	H	0.255
8	H	0.241
9	H	0.241

	x	y	z	Total
	2.330	3.383	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	6.606	1.141	0.000
y	1.141	6.780	-0.000
z	0.000	-0.000	5.106

<r²>	88.203
(<r²>)^1/2	9.392

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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