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	hartrees
Energy at 0K	-172.033261
Energy at 298.15K
HF Energy	-172.033261
Nuclear repulsion energy	103.093672

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'	3168	3024	13.11	69.51	0.71	0.83
2	A'	3081	2941	15.94	13.30	0.31	0.48
3	A'	3079	2939	4.62	197.14	0.03	0.05
4	A'	2391	2283	10.00	62.83	0.25	0.40
5	A'	1506	1438	5.16	8.39	0.73	0.85
6	A'	1470	1404	4.90	14.27	0.70	0.82
7	A'	1415	1351	1.21	1.77	0.67	0.80
8	A'	1349	1287	3.42	4.56	0.59	0.74
9	A'	1097	1047	3.90	3.91	0.12	0.21
10	A'	1037	990	0.47	4.19	0.51	0.68
11	A'	855	817	0.08	4.83	0.14	0.24
12	A'	558	533	0.99	1.44	0.34	0.50
13	A'	215	205	4.34	2.19	0.72	0.84
14	A"	3173	3029	11.88	27.38	0.75	0.86
15	A"	3123	2981	0.76	86.61	0.75	0.86
16	A"	1498	1430	6.77	14.90	0.75	0.86
17	A"	1289	1230	0.04	5.72	0.75	0.86
18	A"	1113	1062	0.27	0.14	0.75	0.86
19	A"	789	753	4.61	0.36	0.75	0.86
20	A"	407	389	0.53	2.29	0.75	0.86
21	A"	223	213	1.07	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.563	0.000
C2	0.000	0.809	0.000
C3	-0.767	-0.431	0.000
N4	-1.363	-1.419	0.000
H5	2.041	1.516	0.000
H6	1.813	-0.001	0.884
H7	1.813	-0.001	-0.884
H8	-0.296	1.391	0.878
H9	-0.296	1.391	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5305	2.4848	3.4905	1.0916	1.0911	1.0911	2.1727	2.1727
C2	1.5305		1.4581	2.6117	2.1606	2.1737	2.1737	1.0941	1.0941
C3	2.4848	1.4581		1.1536	3.4176	2.7607	2.7607	2.0766	2.0766
N4	3.4905	2.6117	1.1536		4.4951	3.5886	3.5886	3.1310	3.1310
H5	1.0916	2.1606	3.4176	4.4951		1.7710	1.7710	2.5002	2.5002
H6	1.0911	2.1737	2.7607	3.5886	1.7710		1.7675	2.5270	3.0806
H7	1.0911	2.1737	2.7607	3.5886	1.7710	1.7675		3.0806	2.5270
H8	2.1727	1.0941	2.0766	3.1310	2.5002	2.5270	3.0806		1.7561
H9	2.1727	1.0941	2.0766	3.1310	2.5002	3.0806	2.5270	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.465	C1	C2	H8	110.648
C1	C2	H9	110.648	C2	C1	H5	109.841
C2	C1	H6	110.905	C2	C1	H7	110.905
C2	C3	N4	179.385	C3	C2	H8	108.057
C3	C2	H9	108.057	H5	C1	H6	108.463
H5	C1	H7	108.463	H6	C1	H7	108.185
H8	C2	H9	106.747

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.449
2	C	-0.371
3	C	0.281
4	N	-0.329
5	H	0.157
6	H	0.170
7	H	0.170
8	H	0.185
9	H	0.185

	x	y	z	Total
	2.256	3.262	0.000	3.966
CHELPG
AIM
ESP

	x	y	z
x	5.532	1.162	0.000
y	1.162	5.919	0.000
z	0.000	0.000	4.219

<r²>	87.454
(<r²>)^1/2	9.352

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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