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	hartrees
Energy at 0K	-170.882301
Energy at 298.15K
HF Energy	-170.746719
Nuclear repulsion energy	102.255114

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'	3164	3164	16.37	62.96	0.72	0.84
2	A'	3093	3093	15.27	16.28	0.20	0.33
3	A'	3092	3092	3.60	162.78	0.04	0.09
4	A'	2273	2273	0.13	33.60	0.29	0.45
5	A'	1589	1589	7.02	14.55	0.74	0.85
6	A'	1558	1558	7.75	20.68	0.71	0.83
7	A'	1486	1486	4.04	2.59	0.75	0.86
8	A'	1400	1400	1.17	8.24	0.68	0.81
9	A'	1138	1138	7.65	1.91	0.17	0.28
10	A'	1005	1005	0.36	7.29	0.42	0.60
11	A'	839	839	0.11	5.77	0.20	0.33
12	A'	587	587	1.89	2.02	0.36	0.53
13	A'	241	241	2.34	2.47	0.72	0.84
14	A"	3172	3172	15.56	22.43	0.75	0.86
15	A"	3127	3127	0.83	88.55	0.75	0.86
16	A"	1585	1585	8.39	23.37	0.75	0.86
17	A"	1358	1358	0.00	11.03	0.75	0.86
18	A"	1178	1178	0.88	0.21	0.75	0.86
19	A"	830	830	4.80	0.50	0.75	0.86
20	A"	448	448	0.06	3.45	0.75	0.86
21	A"	232	232	0.50	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.549	0.000
C2	0.000	0.822	0.000
C3	-0.774	-0.422	0.000
N4	-1.382	-1.425	0.000
H5	2.069	1.499	0.000
H6	1.813	-0.019	0.888
H7	1.813	-0.019	-0.888
H8	-0.274	1.408	0.883
H9	-0.274	1.408	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5522	2.4989	3.5161	1.0925	1.0917	1.0917	2.1829	2.1829
C2	1.5522		1.4653	2.6372	2.1769	2.1868	2.1868	1.0947	1.0947
C3	2.4989	1.4653		1.1720	3.4312	2.7651	2.7651	2.0926	2.0926
N4	3.5161	2.6372	1.1720		4.5223	3.6016	3.6016	3.1668	3.1668
H5	1.0925	2.1769	3.4312	4.5223		1.7762	1.7762	2.5058	2.5058
H6	1.0917	2.1868	2.7651	3.6016	1.7762		1.7751	2.5285	3.0867
H7	1.0917	2.1868	2.7651	3.6016	1.7762	1.7751		3.0867	2.5285
H8	2.1829	1.0947	2.0926	3.1668	2.5058	2.5285	3.0867		1.7660
H9	2.1829	1.0947	2.0926	3.1668	2.5058	3.0867	2.5285	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.786	C1	C2	H8	109.914
C1	C2	H9	109.914	C2	C1	H5	109.571
C2	C1	H6	110.399	C2	C1	H7	110.399
C2	C3	N4	179.324	C3	C2	H8	108.795
C3	C2	H9	108.795	H5	C1	H6	108.827
H5	C1	H7	108.827	H6	C1	H7	108.781
H8	C2	H9	107.529

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.537
2	C	-0.459
3	C	0.332
4	N	-0.461
5	H	0.203
6	H	0.212
7	H	0.212
8	H	0.249
9	H	0.249

	x	y	z	Total
	2.095	2.980	0.000	3.643
CHELPG
AIM
ESP

	x	y	z
x	4.720	1.105	0.000
y	1.105	5.231	0.000
z	0.000	0.000	3.620

<r²>	88.808
(<r²>)^1/2	9.424

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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