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	hartrees
Energy at 0K	-155.043587
Energy at 298.15K	-155.050217
HF Energy	-155.043587
Nuclear repulsion energy	81.956477

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'	3883	3717	30.78	100.43	0.24	0.38
2	A'	3116	2983	24.41	54.76	0.74	0.85
3	A'	3040	2911	14.75	159.97	0.00	0.01
4	A'	2982	2854	65.88	127.82	0.07	0.14
5	A'	1520	1455	1.90	2.51	0.74	0.85
6	A'	1495	1431	3.05	6.99	0.75	0.86
7	A'	1445	1383	11.07	1.38	0.35	0.52
8	A'	1394	1334	2.63	0.03	0.35	0.52
9	A'	1264	1210	67.92	1.03	0.74	0.85
10	A'	1112	1065	40.33	5.49	0.48	0.65
11	A'	1038	993	51.60	4.74	0.13	0.24
12	A'	904	865	10.88	5.03	0.20	0.33
13	A'	416	398	11.19	0.29	0.62	0.76
14	A"	3118	2985	27.65	40.01	0.75	0.86
15	A"	3010	2882	44.95	95.65	0.75	0.86
16	A"	1476	1413	6.84	4.62	0.75	0.86
17	A"	1296	1240	0.00	4.06	0.75	0.86
18	A"	1176	1125	3.34	0.46	0.75	0.86
19	A"	815	780	0.36	0.13	0.75	0.86
20	A"	277	265	76.72	1.14	0.75	0.86
21	A"	237	226	41.95	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.403	0.000
C2	0.000	0.551	0.000
O3	-1.196	-0.216	0.000
H4	-1.947	0.379	0.000
H5	2.113	0.149	0.000
H6	1.145	-1.042	0.884
H7	1.145	-1.042	-0.884
H8	0.041	1.198	0.886
H9	0.041	1.198	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5108	2.3743	3.2152	1.0913	1.0908	1.0908	2.1508	2.1508
C2	1.5108		1.4204	1.9550	2.1510	2.1515	2.1515	1.0975	1.0975
O3	2.3743	1.4204		0.9586	3.3285	2.6344	2.6344	2.0763	2.0763
H4	3.2152	1.9550	0.9586		4.0669	3.5157	3.5157	2.3254	2.3254
H5	1.0913	2.1510	3.3285	4.0669		1.7708	1.7708	2.4860	2.4860
H6	1.0908	2.1515	2.6344	3.5157	1.7708		1.7676	2.4971	3.0605
H7	1.0908	2.1515	2.6344	3.5157	1.7708	1.7676		3.0605	2.4971
H8	2.1508	1.0975	2.0763	2.3254	2.4860	2.4971	3.0605		1.7715
H9	2.1508	1.0975	2.0763	2.3254	2.4860	3.0605	2.4971	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.155	C1	C2	H8	110.091
C1	C2	H9	110.091	C2	C1	H5	110.473
C2	C1	H6	110.544	C2	C1	H7	110.544
C2	O3	H4	108.979	O3	C2	H8	110.445
O3	C2	H9	110.445	H5	C1	H6	108.488
H5	C1	H7	108.488	H6	C1	H7	108.229
H8	C2	H9	107.620

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.332
2	C	0.082
3	O	-0.597
4	H	0.211
5	H	0.132
6	H	0.133
7	H	0.133
8	H	0.119
9	H	0.119

	x	y	z	Total
	0.124	1.573	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	5.327	-0.131	0.000
y	-0.131	4.753	0.000
z	0.000	0.000	4.409

<r²>	54.143
(<r²>)^1/2	7.358

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)