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	hartrees
Energy at 0K	-171.911481
Energy at 298.15K
HF Energy	-171.710245
Nuclear repulsion energy	102.317426

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'	3156	3037	17.55	68.01	0.70	0.82
2	A'	3079	2963	7.92	110.18	0.06	0.12
3	A'	3072	2956	16.31	190.66	0.00	0.01
4	A'	2273	2187	3.45	80.75	0.17	0.28
5	A'	1492	1436	4.76	2.70	0.73	0.84
6	A'	1463	1408	4.67	8.11	0.70	0.83
7	A'	1407	1353	1.25	0.77	0.33	0.50
8	A'	1338	1288	4.13	2.64	0.38	0.55
9	A'	1092	1051	3.02	6.25	0.12	0.21
10	A'	1028	989	0.54	4.17	0.46	0.63
11	A'	844	812	0.23	6.68	0.07	0.13
12	A'	536	516	0.70	1.48	0.14	0.25
13	A'	207	200	4.20	2.07	0.72	0.84
14	A"	3161	3042	16.72	22.35	0.75	0.86
15	A"	3122	3004	0.71	83.77	0.75	0.86
16	A"	1485	1429	6.98	5.24	0.75	0.86
17	A"	1283	1235	0.00	2.01	0.75	0.86
18	A"	1108	1066	0.46	0.12	0.75	0.86
19	A"	785	755	2.56	0.39	0.75	0.86
20	A"	379	364	0.31	1.28	0.75	0.86
21	A"	222	213	1.06	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.572	0.000
C2	0.000	0.818	0.000
C3	-0.770	-0.434	0.000
N4	-1.368	-1.440	0.000
H5	2.046	1.533	0.000
H6	1.821	0.006	0.889
H7	1.821	0.006	-0.889
H8	-0.297	1.399	0.884
H9	-0.297	1.399	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5367	2.4983	3.5164	1.0969	1.0965	1.0965	2.1809	2.1809
C2	1.5367		1.4699	2.6396	2.1673	2.1825	2.1825	1.0985	1.0985
C3	2.4983	1.4699		1.1698	3.4348	2.7741	2.7741	2.0887	2.0887
N4	3.5164	2.6396	1.1698		4.5262	3.6118	3.6118	3.1594	3.1594
H5	1.0969	2.1673	3.4348	4.5262		1.7805	1.7805	2.5082	2.5082
H6	1.0965	2.1825	2.7741	3.6118	1.7805		1.7781	2.5345	3.0930
H7	1.0965	2.1825	2.7741	3.6118	1.7805	1.7781		3.0930	2.5345
H8	2.1809	1.0985	2.0887	3.1594	2.5082	2.5345	3.0930		1.7677
H9	2.1809	1.0985	2.0887	3.1594	2.5082	3.0930	2.5345	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.369	C1	C2	H8	110.605
C1	C2	H9	110.605	C2	C1	H5	109.626
C2	C1	H6	110.856	C2	C1	H7	110.856
C2	C3	N4	179.123	C3	C2	H8	107.958
C3	C2	H9	107.958	H5	C1	H6	108.541
H5	C1	H7	108.541	H6	C1	H7	108.356
H8	C2	H9	107.149

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	0.662
2	C	0.611
3	C	-0.157
4	N	-0.249
5	H	-0.192
6	H	-0.175
7	H	-0.175
8	H	-0.162
9	H	-0.162

	x	y	z	Total
	2.322	3.396	0.000	4.114
CHELPG
AIM
ESP

	x	y	z
x	6.656	1.190	0.000
y	1.190	6.890	0.000
z	0.000	0.000	5.135

<r²>	89.224
(<r²>)^1/2	9.446

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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