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	hartrees
Energy at 0K	-155.009532
Energy at 298.15K	-155.016104
HF Energy	-155.009532
Nuclear repulsion energy	81.444384

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'	3773	3724	19.18	111.79	0.24	0.38
2	A'	3052	3013	31.73	59.03	0.75	0.85
3	A'	2981	2943	19.18	166.09	0.00	0.00
4	A'	2913	2875	76.53	136.29	0.07	0.13
5	A'	1495	1475	1.22	2.18	0.74	0.85
6	A'	1473	1454	3.11	7.92	0.75	0.86
7	A'	1414	1396	11.33	1.25	0.39	0.56
8	A'	1373	1355	1.28	0.05	0.29	0.44
9	A'	1244	1228	58.12	1.31	0.64	0.78
10	A'	1070	1056	22.12	6.07	0.38	0.55
11	A'	1002	989	70.05	4.78	0.19	0.32
12	A'	872	861	17.20	5.26	0.20	0.33
13	A'	411	406	10.75	0.33	0.62	0.76
14	A"	3056	3016	35.97	43.52	0.75	0.86
15	A"	2938	2900	54.59	106.16	0.75	0.86
16	A"	1455	1437	5.91	4.63	0.75	0.86
17	A"	1270	1253	0.04	4.24	0.75	0.86
18	A"	1152	1137	2.55	0.61	0.75	0.86
19	A"	805	794	0.23	0.17	0.75	0.86
20	A"	269	266	60.27	1.10	0.75	0.86
21	A"	229	226	51.83	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.401	0.000
C2	0.000	0.555	0.000
O3	-1.205	-0.224	0.000
H4	-1.957	0.379	0.000
H5	2.122	0.160	0.000
H6	1.158	-1.041	0.887
H7	1.158	-1.041	-0.887
H8	0.038	1.204	0.890
H9	0.038	1.204	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5187	2.3920	3.2329	1.0951	1.0943	1.0943	2.1612	2.1612
C2	1.5187		1.4344	1.9648	2.1581	2.1618	2.1618	1.1016	1.1016
O3	2.3920	1.4344		0.9636	3.3485	2.6526	2.6526	2.0909	2.0909
H4	3.2329	1.9648	0.9636		4.0844	3.5359	3.5359	2.3344	2.3344
H5	1.0951	2.1581	3.3485	4.0844		1.7770	1.7770	2.4948	2.4948
H6	1.0943	2.1618	2.6526	3.5359	1.7770		1.7742	2.5084	3.0738
H7	1.0943	2.1618	2.6526	3.5359	1.7770	1.7742		3.0738	2.5084
H8	2.1612	1.1016	2.0909	2.3344	2.4948	2.5084	3.0738		1.7791
H9	2.1612	1.1016	2.0909	2.3344	2.4948	3.0738	2.5084	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.157	C1	C2	H8	110.112
C1	C2	H9	110.112	C2	C1	H5	110.258
C2	C1	H6	110.592	C2	C1	H7	110.592
C2	O3	H4	108.436	O3	C2	H8	110.383
O3	C2	H9	110.383	H5	C1	H6	108.507
H5	C1	H7	108.507	H6	C1	H7	108.316
H8	C2	H9	107.701

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/6-311+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	-0.307
2	C	0.088
3	O	-0.574
4	H	0.206
5	H	0.123
6	H	0.122
7	H	0.122
8	H	0.109
9	H	0.109

	x	y	z	Total
	0.148	1.549	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	5.582	-0.134	0.000
y	-0.134	4.959	0.000
z	0.000	0.000	4.594

<r²>	54.810
(<r²>)^1/2	7.403

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)