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	hartrees
Energy at 0K	-172.018474
Energy at 298.15K
HF Energy	-172.018474
Nuclear repulsion energy	102.173400

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'	3142	3022	23.20	75.74	0.71	0.83
2	A'	3061	2945	21.12	100.46	0.01	0.02
3	A'	3052	2936	8.37	120.78	0.08	0.14
4	A'	2316	2228	7.57	54.62	0.29	0.45
5	A'	1549	1491	8.38	12.58	0.74	0.85
6	A'	1524	1466	7.34	22.96	0.70	0.83
7	A'	1465	1409	2.58	2.50	0.74	0.85
8	A'	1382	1330	1.76	8.79	0.65	0.79
9	A'	1120	1078	7.48	2.40	0.18	0.30
10	A'	1029	990	0.43	7.23	0.42	0.59
11	A'	846	814	0.21	5.81	0.20	0.33
12	A'	548	527	1.77	2.25	0.39	0.57
13	A'	213	205	3.05	3.53	0.73	0.85
14	A"	3147	3028	23.05	31.37	0.75	0.86
15	A"	3089	2971	3.02	96.34	0.75	0.86
16	A"	1542	1484	9.10	22.91	0.75	0.86
17	A"	1315	1265	0.01	11.15	0.75	0.86
18	A"	1151	1107	0.68	0.08	0.75	0.86
19	A"	821	790	4.89	0.44	0.75	0.86
20	A"	385	370	0.00	4.28	0.75	0.86
21	A"	223	214	0.77	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.570	0.000
C2	0.000	0.813	0.000
C3	-0.774	-0.432	0.000
N4	-1.379	-1.436	0.000
H5	2.053	1.529	0.000
H6	1.833	0.007	0.887
H7	1.833	0.007	-0.887
H8	-0.288	1.403	0.880
H9	-0.288	1.403	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5447	2.5083	3.5302	1.0948	1.0943	1.0943	2.1806	2.1806
C2	1.5447		1.4661	2.6381	2.1748	2.1896	2.1896	1.0976	1.0976
C3	2.5083	1.4661		1.1721	3.4411	2.7881	2.7881	2.0924	2.0924
N4	3.5302	2.6381	1.1721		4.5361	3.6312	3.6312	3.1661	3.1661
H5	1.0948	2.1748	3.4411	4.5361		1.7753	1.7753	2.5041	2.5041
H6	1.0943	2.1896	2.7881	3.6312	1.7753		1.7733	2.5385	3.0926
H7	1.0943	2.1896	2.7881	3.6312	1.7753	1.7733		3.0926	2.5385
H8	2.1806	1.0976	2.0924	3.1661	2.5041	2.5385	3.0926		1.7596
H9	2.1806	1.0976	2.0924	3.1661	2.5041	3.0926	2.5385	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.817	C1	C2	H8	110.076
C1	C2	H9	110.076	C2	C1	H5	109.788
C2	C1	H6	110.985	C2	C1	H7	110.985
C2	C3	N4	179.242	C3	C2	H8	108.552
C3	C2	H9	108.552	H5	C1	H6	108.381
H5	C1	H7	108.381	H6	C1	H7	108.236
H8	C2	H9	106.555

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

using model chemistry: B3LYP/6-31G

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	-0.401
2	C	-0.305
3	C	0.125
4	N	-0.273
5	H	0.151
6	H	0.162
7	H	0.162
8	H	0.190
9	H	0.190

	x	y	z	Total
	2.255	3.272	0.000	3.973
CHELPG
AIM
ESP

	x	y	z
x	5.102	1.281	0.000
y	1.281	5.750	0.000
z	0.000	0.000	3.869

<r²>	89.192
(<r²>)^1/2	9.444

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

using model chemistry: B3LYP/6-31G

States and conformations

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