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	hartrees
Energy at 0K	-172.083541
Energy at 298.15K
HF Energy	-172.083541
Nuclear repulsion energy	103.368349

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'	3149	3149	13.64	66.56	0.70	0.82
2	A'	3071	3071	15.06	15.83	0.29	0.45
3	A'	3069	3069	4.78	284.88	0.01	0.02
4	A'	2381	2381	12.68	93.57	0.15	0.26
5	A'	1505	1505	6.05	2.83	0.73	0.84
6	A'	1471	1471	6.21	7.76	0.67	0.80
7	A'	1417	1417	1.75	0.48	0.52	0.68
8	A'	1350	1350	3.11	2.81	0.43	0.60
9	A'	1098	1098	3.83	5.17	0.12	0.21
10	A'	1033	1033	0.42	3.67	0.43	0.60
11	A'	853	853	0.06	5.75	0.07	0.12
12	A'	555	555	0.88	1.37	0.15	0.27
13	A'	213	213	4.42	1.90	0.70	0.83
14	A"	3153	3153	12.44	23.89	0.75	0.86
15	A"	3107	3107	0.27	80.49	0.75	0.86
16	A"	1497	1497	8.13	4.97	0.75	0.86
17	A"	1291	1291	0.01	1.86	0.75	0.86
18	A"	1114	1114	0.42	0.10	0.75	0.86
19	A"	789	789	3.95	0.39	0.75	0.86
20	A"	396	396	0.42	1.21	0.75	0.86
21	A"	218	218	1.08	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.562	0.000
C2	0.000	0.806	0.000
C3	-0.766	-0.431	0.000
N4	-1.359	-1.415	0.000
H5	2.036	1.514	0.000
H6	1.811	0.001	0.881
H7	1.811	0.001	-0.881
H8	-0.297	1.384	0.876
H9	-0.297	1.384	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5272	2.4814	3.4821	1.0888	1.0882	1.0882	2.1684	2.1684
C2	1.5272		1.4558	2.6042	2.1553	2.1690	2.1690	1.0912	1.0912
C3	2.4814	1.4558		1.1484	3.4112	2.7574	2.7574	2.0701	2.0701
N4	3.4821	2.6042	1.1484		4.4837	3.5813	3.5813	3.1198	3.1198
H5	1.0888	2.1553	3.4112	4.4837		1.7660	1.7660	2.4957	2.4957
H6	1.0882	2.1690	2.7574	3.5813	1.7660		1.7629	2.5217	3.0739
H7	1.0882	2.1690	2.7574	3.5813	1.7660	1.7629		3.0739	2.5217
H8	2.1684	1.0912	2.0701	3.1198	2.4957	2.5217	3.0739		1.7527
H9	2.1684	1.0912	2.0701	3.1198	2.4957	3.0739	2.5217	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.557	C1	C2	H8	110.719
C1	C2	H9	110.719	C2	C1	H5	109.822
C2	C1	H6	110.940	C2	C1	H7	110.940
C2	C3	N4	179.298	C3	C2	H8	107.880
C3	C2	H9	107.880	H5	C1	H6	108.432
H5	C1	H7	108.432	H6	C1	H7	108.194
H8	C2	H9	106.859

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

using model chemistry: mPW1PW91/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	-0.743
2	C	-0.026
3	C	0.767
4	N	-1.254
5	H	0.259
6	H	0.207
7	H	0.207
8	H	0.292
9	H	0.292

	x	y	z	Total
	2.367	3.418	0.000	4.158
CHELPG
AIM
ESP

	x	y	z
x	6.593	1.155	0.000
y	1.155	6.768	0.000
z	0.000	0.000	5.081

<r²>	87.517
(<r²>)^1/2	9.355

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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