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	hartrees
Energy at 0K	-171.860448
Energy at 298.15K
HF Energy	-171.860448
Nuclear repulsion energy	102.051652

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'	3075	3075	15.12	75.41	0.70	0.83
2	A'	2988	2988	19.09	100.08	0.02	0.03
3	A'	2981	2981	4.94	234.44	0.03	0.05
4	A'	2259	2259	9.45	105.83	0.16	0.28
5	A'	1429	1429	5.50	3.21	0.74	0.85
6	A'	1389	1389	6.03	8.99	0.65	0.79
7	A'	1341	1341	1.66	0.75	0.54	0.70
8	A'	1276	1276	2.86	3.31	0.43	0.60
9	A'	1049	1049	3.02	6.78	0.13	0.23
10	A'	1004	1004	0.39	2.50	0.56	0.72
11	A'	829	829	0.09	5.91	0.06	0.12
12	A'	526	526	0.89	1.51	0.13	0.22
13	A'	201	201	3.59	2.04	0.71	0.83
14	A"	3078	3078	14.13	31.05	0.75	0.86
15	A"	3022	3022	0.92	86.40	0.75	0.86
16	A"	1421	1421	7.61	5.46	0.75	0.86
17	A"	1226	1226	0.00	2.03	0.75	0.86
18	A"	1055	1055	0.54	0.23	0.75	0.86
19	A"	751	751	3.49	0.40	0.75	0.86
20	A"	369	369	0.09	1.06	0.75	0.86
21	A"	210	210	0.90	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.575	0.000
C2	0.000	0.813	0.000
C3	-0.771	-0.433	0.000
N4	-1.373	-1.441	0.000
H5	2.050	1.544	0.000
H6	1.832	0.007	0.894
H7	1.832	0.007	-0.894
H8	-0.303	1.401	0.888
H9	-0.303	1.401	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5400	2.5045	3.5268	1.1042	1.1035	1.1035	2.1905	2.1905
C2	1.5400		1.4658	2.6393	2.1761	2.1918	2.1918	1.1071	1.1071
C3	2.5045	1.4658		1.1736	3.4450	2.7873	2.7873	2.0910	2.0910
N4	3.5268	2.6393	1.1736		4.5413	3.6283	3.6283	3.1639	3.1639
H5	1.1042	2.1761	3.4450	4.5413		1.7916	1.7916	2.5183	2.5183
H6	1.1035	2.1918	2.7873	3.6283	1.7916		1.7883	2.5490	3.1103
H7	1.1035	2.1918	2.7873	3.6283	1.7916	1.7883		3.1103	2.5490
H8	2.1905	1.1071	2.0910	3.1639	2.5183	2.5490	3.1103		1.7763
H9	2.1905	1.1071	2.0910	3.1639	2.5183	3.1103	2.5490	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.839	C1	C2	H8	110.624
C1	C2	H9	110.624	C2	C1	H5	109.665
C2	C1	H6	110.942	C2	C1	H7	110.942
C2	C3	N4	179.071	C3	C2	H8	107.910
C3	C2	H9	107.910	H5	C1	H6	108.488
H5	C1	H7	108.488	H6	C1	H7	108.242
H8	C2	H9	106.688

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

using model chemistry: PBEPBEultrafine/daug-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	1.141
2	C	-0.538
3	C	1.309
4	N	-0.756
5	H	-0.364
6	H	-0.155
7	H	-0.155
8	H	-0.241
9	H	-0.241

	x	y	z	Total
	2.331	3.380	0.000	4.106
CHELPG
AIM
ESP

	x	y	z
x	7.070	1.292	0.000
y	1.292	7.288	0.000
z	0.000	0.000	5.402

<r²>	89.486
(<r²>)^1/2	9.460

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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