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	hartrees
Energy at 0K	-171.845100
Energy at 298.15K
HF Energy	-171.845100
Nuclear repulsion energy	102.099797

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'	3090	3047	14.24	76.07	0.72	0.84
2	A'	3005	2964	17.09	90.19	0.01	0.02
3	A'	2989	2948	5.67	136.76	0.06	0.11
4	A'	2284	2252	7.13	64.59	0.30	0.46
5	A'	1470	1450	5.49	11.69	0.74	0.85
6	A'	1430	1410	5.17	18.71	0.69	0.81
7	A'	1376	1357	1.25	3.16	0.72	0.84
8	A'	1303	1285	2.79	6.95	0.64	0.78
9	A'	1061	1047	4.49	3.09	0.13	0.23
10	A'	1006	992	0.21	4.22	0.53	0.69
11	A'	833	821	0.09	4.75	0.18	0.30
12	A'	533	526	1.12	1.79	0.38	0.55
13	A'	205	202	3.43	2.89	0.73	0.84
14	A"	3094	3052	13.50	35.23	0.75	0.86
15	A"	3029	2988	1.84	90.53	0.75	0.86
16	A"	1462	1442	7.11	19.43	0.75	0.86
17	A"	1247	1230	0.07	8.19	0.75	0.86
18	A"	1074	1059	0.37	0.22	0.75	0.86
19	A"	767	757	5.12	0.38	0.75	0.86
20	A"	385	380	0.10	3.15	0.75	0.86
21	A"	218	215	0.88	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.573	0.000
C2	0.000	0.813	0.000
C3	-0.771	-0.433	0.000
N4	-1.375	-1.439	0.000
H5	2.052	1.538	0.000
H6	1.832	0.007	0.891
H7	1.832	0.007	-0.891
H8	-0.300	1.402	0.885
H9	-0.300	1.402	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5409	2.5043	3.5277	1.1007	1.1002	1.1002	2.1883	2.1883
C2	1.5409		1.4654	2.6388	2.1764	2.1905	2.1905	1.1045	1.1045
C3	2.5043	1.4654		1.1735	3.4432	2.7859	2.7859	2.0916	2.0916
N4	3.5277	2.6388	1.1735		4.5398	3.6289	3.6289	3.1647	3.1647
H5	1.1007	2.1764	3.4432	4.5398		1.7852	1.7852	2.5161	2.5161
H6	1.1002	2.1905	2.7859	3.6289	1.7852		1.7821	2.5474	3.1052
H7	1.1002	2.1905	2.7859	3.6289	1.7852	1.7821		3.1052	2.5474
H8	2.1883	1.1045	2.0916	3.1647	2.5161	2.5474	3.1052		1.7693
H9	2.1883	1.1045	2.0916	3.1647	2.5161	3.1052	2.5474	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.802	C1	C2	H8	110.542
C1	C2	H9	110.542	C2	C1	H5	109.830
C2	C1	H6	110.971	C2	C1	H7	110.971
C2	C3	N4	179.236	C3	C2	H8	108.134
C3	C2	H9	108.134	H5	C1	H6	108.408
H5	C1	H7	108.408	H6	C1	H7	108.170
H8	C2	H9	106.441

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

using model chemistry: PBEPBEultrafine/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	-0.368
2	C	-0.299
3	C	0.344
4	N	-0.461
5	H	0.137
6	H	0.150
7	H	0.150
8	H	0.173
9	H	0.173

	x	y	z	Total
	2.204	3.178	0.000	3.867
CHELPG
AIM
ESP

	x	y	z
x	5.476	1.323	0.000
y	1.323	6.031	0.000
z	0.000	0.000	4.089

<r²>	88.904
(<r²>)^1/2	9.429

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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