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	hartrees
Energy at 0K	-172.041260
Energy at 298.15K
HF Energy	-172.041260
Nuclear repulsion energy	103.525004

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'	3155	3155	14.44	68.11	0.69	0.82
2	A'	3077	3077	16.32	22.55	0.16	0.28
3	A'	3074	3074	4.39	280.78	0.01	0.03
4	A'	2385	2385	12.53	92.54	0.15	0.26
5	A'	1505	1505	5.72	2.87	0.73	0.84
6	A'	1470	1470	5.87	7.93	0.67	0.80
7	A'	1414	1414	1.49	0.48	0.51	0.67
8	A'	1347	1347	3.17	2.85	0.43	0.60
9	A'	1096	1096	3.58	5.48	0.12	0.21
10	A'	1034	1034	0.43	3.58	0.45	0.62
11	A'	853	853	0.07	5.90	0.07	0.13
12	A'	552	552	0.83	1.34	0.16	0.27
13	A'	211	211	4.41	1.92	0.70	0.82
14	A"	3158	3158	13.26	24.42	0.75	0.86
15	A"	3112	3112	0.36	81.78	0.75	0.86
16	A"	1497	1497	7.77	5.09	0.75	0.86
17	A"	1289	1289	0.00	1.95	0.75	0.86
18	A"	1111	1111	0.39	0.10	0.75	0.86
19	A"	785	785	3.69	0.38	0.75	0.86
20	A"	396	396	0.43	1.21	0.75	0.86
21	A"	219	219	1.07	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.561	0.000
C2	0.000	0.806	0.000
C3	-0.765	-0.430	0.000
N4	-1.356	-1.414	0.000
H5	2.032	1.511	0.000
H6	1.806	0.000	0.880
H7	1.806	0.000	-0.880
H8	-0.296	1.384	0.875
H9	-0.296	1.384	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5245	2.4769	3.4761	1.0866	1.0862	1.0862	2.1645	2.1645
C2	1.5245		1.4540	2.6012	2.1510	2.1648	2.1648	1.0891	1.0891
C3	2.4769	1.4540		1.1473	3.4050	2.7518	2.7518	2.0676	2.0676
N4	3.4761	2.6012	1.1473		4.4759	3.5740	3.5740	3.1167	3.1167
H5	1.0866	2.1510	3.4050	4.4759		1.7629	1.7629	2.4906	2.4906
H6	1.0862	2.1648	2.7518	3.5740	1.7629		1.7597	2.5170	3.0681
H7	1.0862	2.1648	2.7518	3.5740	1.7629	1.7597		3.0681	2.5170
H8	2.1645	1.0891	2.0676	3.1167	2.4906	2.5170	3.0681		1.7490
H9	2.1645	1.0891	2.0676	3.1167	2.4906	3.0681	2.5170	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.510	C1	C2	H8	110.716
C1	C2	H9	110.716	C2	C1	H5	109.800
C2	C1	H6	110.924	C2	C1	H7	110.924
C2	C3	N4	179.228	C3	C2	H8	107.926
C3	C2	H9	107.926	H5	C1	H6	108.457
H5	C1	H7	108.457	H6	C1	H7	108.202
H8	C2	H9	106.821

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

using model chemistry: B1B95/daug-cc-pVTZ

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	-1.285
2	C	-0.112
3	C	0.287
4	N	-0.977
5	H	0.434
6	H	0.367
7	H	0.367
8	H	0.459
9	H	0.459

	x	y	z	Total
	2.352	3.399	0.000	4.133
CHELPG
AIM
ESP

	x	y	z
x	6.591	1.154	0.000
y	1.154	6.770	0.000
z	0.000	0.000	5.079

<r²>	87.278
(<r²>)^1/2	9.342

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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