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	hartrees
Energy at 0K	-171.128856
Energy at 298.15K
HF Energy	-171.128856
Nuclear repulsion energy	102.457137

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'	3138	3028	16.64	66.01	0.72	0.83
2	A'	3069	2961	15.92	70.68	0.02	0.03
3	A'	3062	2955	4.03	116.85	0.08	0.14
4	A'	2350	2268	2.83	43.42	0.29	0.45
5	A'	1569	1514	7.74	14.63	0.74	0.85
6	A'	1536	1482	8.51	21.18	0.70	0.83
7	A'	1467	1415	4.45	2.61	0.75	0.86
8	A'	1381	1332	1.26	9.25	0.68	0.81
9	A'	1124	1085	8.22	1.74	0.15	0.26
10	A'	1002	967	0.27	6.88	0.41	0.58
11	A'	842	813	0.03	5.37	0.21	0.34
12	A'	595	574	1.94	2.10	0.36	0.53
13	A'	242	234	2.37	2.51	0.72	0.84
14	A"	3145	3035	15.84	24.69	0.75	0.86
15	A"	3094	2985	0.97	90.44	0.75	0.86
16	A"	1564	1509	9.04	23.51	0.75	0.86
17	A"	1342	1295	0.02	10.85	0.75	0.86
18	A"	1161	1120	0.92	0.20	0.75	0.86
19	A"	822	793	5.53	0.58	0.75	0.86
20	A"	456	440	0.08	3.49	0.75	0.86
21	A"	227	219	0.51	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.544	0.000
C2	0.000	0.818	0.000
C3	-0.776	-0.421	0.000
N4	-1.381	-1.415	0.000
H5	2.071	1.495	0.000
H6	1.814	-0.025	0.889
H7	1.814	-0.025	-0.889
H8	-0.274	1.406	0.884
H9	-0.274	1.406	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5524	2.4977	3.5072	1.0942	1.0935	1.0935	2.1849	2.1849
C2	1.5524		1.4610	2.6250	2.1784	2.1890	2.1890	1.0970	1.0970
C3	2.4977	1.4610		1.1641	3.4305	2.7668	2.7668	2.0904	2.0904
N4	3.5072	2.6250	1.1641		4.5141	3.5960	3.5960	3.1568	3.1568
H5	1.0942	2.1784	3.4305	4.5141		1.7788	1.7788	2.5076	2.5076
H6	1.0935	2.1890	2.7668	3.5960	1.7788		1.7775	2.5321	3.0909
H7	1.0935	2.1890	2.7668	3.5960	1.7788	1.7775		3.0909	2.5321
H8	2.1849	1.0970	2.0904	3.1568	2.5076	2.5321	3.0909		1.7680
H9	2.1849	1.0970	2.0904	3.1568	2.5076	3.0909	2.5321	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.929	C1	C2	H8	109.922
C1	C2	H9	109.922	C2	C1	H5	109.572
C2	C1	H6	110.445	C2	C1	H7	110.445
C2	C3	N4	179.246	C3	C2	H8	108.783
C3	C2	H9	108.783	H5	C1	H6	108.800
H5	C1	H7	108.800	H6	C1	H7	108.738
H8	C2	H9	107.383

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

using model chemistry: B3LYP/3-21G

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	-0.542
2	C	-0.459
3	C	0.349
4	N	-0.480
5	H	0.204
6	H	0.214
7	H	0.214
8	H	0.250
9	H	0.250

	x	y	z	Total
	2.127	3.004	0.000	3.681
CHELPG
AIM
ESP

	x	y	z
x	4.812	1.155	0.000
y	1.155	5.316	0.000
z	0.000	0.000	3.638

<r²>	88.381
(<r²>)^1/2	9.401

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

using model chemistry: B3LYP/3-21G

States and conformations

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