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	hartrees
Energy at 0K	-154.842773
Energy at 298.15K	-154.849377
HF Energy	-154.842773
Nuclear repulsion energy	81.333532

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'	3716	3665	7.36	120.39	0.30	0.46
2	A'	3078	3036	23.69	61.45	0.75	0.86
3	A'	2994	2953	14.47	115.55	0.00	0.01
4	A'	2897	2858	75.92	118.61	0.10	0.19
5	A'	1496	1475	2.65	4.30	0.59	0.74
6	A'	1468	1448	3.16	28.25	0.74	0.85
7	A'	1421	1402	14.57	5.68	0.72	0.83
8	A'	1360	1341	1.44	1.52	0.61	0.76
9	A'	1247	1230	77.41	7.71	0.75	0.86
10	A'	1095	1080	32.36	5.06	0.55	0.71
11	A'	1013	999	46.53	3.30	0.13	0.23
12	A'	887	875	11.39	4.48	0.45	0.62
13	A'	405	400	10.94	0.27	0.72	0.84
14	A"	3079	3037	26.55	51.60	0.75	0.86
15	A"	2924	2884	75.79	94.86	0.75	0.86
16	A"	1448	1428	5.13	17.31	0.75	0.86
17	A"	1259	1242	0.29	14.90	0.75	0.86
18	A"	1148	1133	4.16	3.50	0.75	0.86
19	A"	799	788	0.19	0.11	0.75	0.86
20	A"	292	288	86.05	4.50	0.75	0.86
21	A"	244	241	35.56	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.412	0.000
C2	0.000	0.557	0.000
O3	-1.202	-0.217	0.000
H4	-1.946	0.412	0.000
H5	2.130	0.134	0.000
H6	1.137	-1.057	0.892
H7	1.137	-1.057	-0.892
H8	0.059	1.216	0.893
H9	0.059	1.216	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.3831	3.2256	1.1018	1.1014	1.1014	2.1655	2.1655
C2	1.5214		1.4295	1.9511	2.1716	2.1667	2.1667	1.1116	1.1116
O3	2.3831	1.4295		0.9737	3.3504	2.6409	2.6409	2.1075	2.1075
H4	3.2256	1.9511	0.9737		4.0851	3.5296	3.5296	2.3375	2.3375
H5	1.1018	2.1716	3.3504	4.0851		1.7889	1.7889	2.5015	2.5015
H6	1.1014	2.1667	2.6409	3.5296	1.7889		1.7836	2.5163	3.0850
H7	1.1014	2.1667	2.6409	3.5296	1.7889	1.7836		3.0850	2.5163
H8	2.1655	1.1116	2.1075	2.3375	2.5015	2.5163	3.0850		1.7861
H9	2.1655	1.1116	2.1075	2.3375	2.5015	3.0850	2.5163	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.675	C1	C2	H8	109.679
C1	C2	H9	109.679	C2	C1	H5	110.739
C2	C1	H6	110.374	C2	C1	H7	110.374
C2	O3	H4	107.023	O3	C2	H8	111.452
O3	C2	H9	111.452	H5	C1	H6	108.573
H5	C1	H7	108.573	H6	C1	H7	108.135
H8	C2	H9	106.902

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBEultrafine/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	-0.369
2	C	-0.003
3	O	-0.504
4	H	0.303
5	H	0.117
6	H	0.134
7	H	0.134
8	H	0.094
9	H	0.094

	x	y	z	Total
	-0.055	1.462	0.000	1.463
CHELPG
AIM
ESP

	x	y	z
x	4.600	-0.162	0.000
y	-0.162	4.043	0.000
z	0.000	0.000	3.677

<r²>	54.410
(<r²>)^1/2	7.376

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)