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	hartrees
Energy at 0K	-171.917124
Energy at 298.15K
HF Energy	-171.917124
Nuclear repulsion energy	103.336450

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'	3145	3145	13.02	67.60	0.69	0.82
2	A'	3066	3066	15.55	30.13	0.10	0.18
3	A'	3063	3063	3.59	273.83	0.02	0.03
4	A'	2378	2378	12.78	94.43	0.15	0.26
5	A'	1498	1498	6.29	2.81	0.73	0.84
6	A'	1464	1464	6.40	7.81	0.67	0.80
7	A'	1410	1410	1.92	0.51	0.51	0.68
8	A'	1346	1346	3.05	2.76	0.43	0.60
9	A'	1095	1095	3.78	5.50	0.12	0.21
10	A'	1035	1035	0.47	3.23	0.46	0.63
11	A'	854	854	0.05	5.70	0.06	0.12
12	A'	555	555	0.86	1.36	0.16	0.27
13	A'	212	212	4.38	1.90	0.70	0.82
14	A"	3148	3148	11.71	24.38	0.75	0.86
15	A"	3101	3101	0.23	80.86	0.75	0.86
16	A"	1490	1490	8.35	4.93	0.75	0.86
17	A"	1286	1286	0.01	1.82	0.75	0.86
18	A"	1109	1109	0.43	0.11	0.75	0.86
19	A"	786	786	4.06	0.39	0.75	0.86
20	A"	397	397	0.39	1.20	0.75	0.86
21	A"	218	218	1.06	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.562	0.000
C2	0.000	0.807	0.000
C3	-0.766	-0.431	0.000
N4	-1.358	-1.416	0.000
H5	2.036	1.515	0.000
H6	1.810	-0.001	0.883
H7	1.810	-0.001	-0.883
H8	-0.298	1.386	0.877
H9	-0.298	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5263	2.4800	3.4811	1.0901	1.0898	1.0898	2.1692	2.1692
C2	1.5263		1.4552	2.6048	2.1556	2.1695	2.1695	1.0929	1.0929
C3	2.4800	1.4552		1.1497	3.4112	2.7567	2.7567	2.0713	2.0713
N4	3.4811	2.6048	1.1497		4.4844	3.5801	3.5801	3.1222	3.1222
H5	1.0901	2.1556	3.4112	4.4844		1.7684	1.7684	2.4966	2.4966
H6	1.0898	2.1695	2.7567	3.5801	1.7684		1.7651	2.5234	3.0764
H7	1.0898	2.1695	2.7567	3.5801	1.7684	1.7651		3.0764	2.5234
H8	2.1692	1.0929	2.0713	3.1222	2.4966	2.5234	3.0764		1.7543
H9	2.1692	1.0929	2.0713	3.1222	2.4966	3.0764	2.5234	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.542	C1	C2	H8	110.738
C1	C2	H9	110.738	C2	C1	H5	109.831
C2	C1	H6	110.951	C2	C1	H7	110.951
C2	C3	N4	179.210	C3	C2	H8	107.914
C3	C2	H9	107.914	H5	C1	H6	108.435
H5	C1	H7	108.435	H6	C1	H7	108.157
H8	C2	H9	106.763

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

using model chemistry: PBE1PBE/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	-0.760
2	C	0.068
3	C	0.375
4	N	-1.018
5	H	0.315
6	H	0.207
7	H	0.207
8	H	0.303
9	H	0.303

	x	y	z	Total
	2.364	3.422	0.000	4.159
CHELPG
AIM
ESP

	x	y	z
x	6.623	1.157	0.000
y	1.157	6.806	0.000
z	0.000	0.000	5.109

<r²>	87.554
(<r²>)^1/2	9.357

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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