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	hartrees
Energy at 0K	-154.107254
Energy at 298.15K	-154.114074
HF Energy	-154.107254
Nuclear repulsion energy	82.207447

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'	4181	3813	56.01	84.96	0.22	0.36
2	A'	3240	2955	49.89	54.07	0.75	0.86
3	A'	3171	2892	20.86	222.03	0.01	0.01
4	A'	3146	2869	76.96	89.13	0.12	0.22
5	A'	1630	1486	1.62	2.54	0.75	0.86
6	A'	1597	1456	3.28	4.60	0.72	0.84
7	A'	1570	1432	13.17	3.50	0.42	0.59
8	A'	1501	1369	0.58	0.01	0.66	0.79
9	A'	1372	1251	101.01	0.66	0.55	0.71
10	A'	1194	1089	41.52	6.35	0.61	0.76
11	A'	1121	1022	50.07	5.08	0.16	0.28
12	A'	964	879	9.53	9.06	0.17	0.29
13	A'	443	404	11.31	0.35	0.50	0.67
14	A"	3250	2964	57.20	34.62	0.75	0.86
15	A"	3176	2896	53.91	94.74	0.75	0.86
16	A"	1577	1439	4.84	4.59	0.75	0.86
17	A"	1399	1276	0.16	3.70	0.75	0.86
18	A"	1271	1160	4.60	0.25	0.75	0.86
19	A"	869	793	0.01	0.05	0.75	0.86
20	A"	305	279	94.06	0.91	0.75	0.86
21	A"	262	239	36.65	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.414	0.000
C2	0.000	0.549	0.000
O3	-1.194	-0.201	0.000
H4	-1.939	0.376	0.000
H5	2.111	0.137	0.000
H6	1.139	-1.051	0.884
H7	1.139	-1.051	-0.884
H8	0.043	1.191	0.884
H9	0.043	1.191	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5150	2.3733	3.2072	1.0908	1.0895	1.0895	2.1508	2.1508
C2	1.5150		1.4100	1.9466	2.1508	2.1536	2.1536	1.0931	1.0931
O3	2.3733	1.4100		0.9418	3.3224	2.6360	2.6360	2.0614	2.0614
H4	3.2072	1.9466	0.9418		4.0569	3.5058	3.5058	2.3182	2.3182
H5	1.0908	2.1508	3.3224	4.0569		1.7708	1.7708	2.4835	2.4835
H6	1.0895	2.1536	2.6360	3.5058	1.7708		1.7673	2.4955	3.0579
H7	1.0895	2.1536	2.6360	3.5058	1.7708	1.7673		3.0579	2.4955
H8	2.1508	1.0931	2.0614	2.3182	2.4835	2.4955	3.0579		1.7671
H9	2.1508	1.0931	2.0614	2.3182	2.4835	3.0579	2.4955	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.407	C1	C2	H8	110.054
C1	C2	H9	110.054	C2	C1	H5	110.193
C2	C1	H6	110.489	C2	C1	H7	110.489
C2	O3	H4	110.123	O3	C2	H8	110.237
O3	C2	H9	110.237	H5	C1	H6	108.608
H5	C1	H7	108.608	H6	C1	H7	108.393
H8	C2	H9	107.852

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/daug-cc-pVDZ

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	0.310
2	C	1.481
3	O	-1.070
4	H	0.434
5	H	-0.154
6	H	-0.144
7	H	-0.144
8	H	-0.357
9	H	-0.357

	x	y	z	Total
	0.135	1.652	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	5.004	-0.120	0.000
y	-0.120	4.540	0.000
z	0.000	0.000	4.236

<r²>	54.053
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)