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	hartrees
Energy at 0K	-154.865141
Energy at 298.15K	-154.871701
HF Energy	-154.865141
Nuclear repulsion energy	81.112961

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'	3714	3714	19.21	125.61	0.21	0.35
2	A'	3063	3063	24.11	61.26	0.74	0.85
3	A'	2976	2976	16.19	192.99	0.00	0.00
4	A'	2913	2913	73.28	165.32	0.06	0.11
5	A'	1447	1447	1.20	2.35	0.67	0.80
6	A'	1423	1423	2.51	7.78	0.75	0.85
7	A'	1382	1382	12.31	1.45	0.70	0.82
8	A'	1322	1322	2.55	0.15	0.57	0.72
9	A'	1227	1227	56.23	1.26	0.49	0.66
10	A'	1066	1066	45.67	5.56	0.49	0.66
11	A'	1011	1011	41.42	6.89	0.11	0.20
12	A'	871	871	16.54	3.84	0.22	0.35
13	A'	402	402	10.37	0.32	0.64	0.78
14	A"	3062	3062	28.10	46.50	0.75	0.86
15	A"	2947	2947	49.04	113.13	0.75	0.86
16	A"	1406	1406	6.45	4.99	0.75	0.86
17	A"	1239	1239	0.10	3.93	0.75	0.86
18	A"	1122	1122	2.28	0.62	0.75	0.86
19	A"	784	784	0.37	0.28	0.75	0.86
20	A"	283	283	83.18	1.58	0.75	0.86
21	A"	224	224	23.77	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.399	0.000
C2	0.000	0.558	0.000
O3	-1.205	-0.228	0.000
H4	-1.963	0.380	0.000
H5	2.131	0.165	0.000
H6	1.157	-1.046	0.896
H7	1.157	-1.046	-0.896
H8	0.038	1.212	0.898
H9	0.038	1.212	-0.898

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5199	2.3917	3.2392	1.1054	1.1050	1.1050	2.1702	2.1702
C2	1.5199		1.4389	1.9715	2.1671	2.1708	2.1708	1.1121	1.1121
O3	2.3917	1.4389		0.9725	3.3593	2.6549	2.6549	2.1042	2.1042
H4	3.2392	1.9715	0.9725		4.1003	3.5457	3.5457	2.3462	2.3462
H5	1.1054	2.1671	3.3593	4.1003		1.7938	1.7938	2.5072	2.5072
H6	1.1050	2.1708	2.6549	3.5457	1.7938		1.7916	2.5200	3.0935
H7	1.1050	2.1708	2.6549	3.5457	1.7938	1.7916		3.0935	2.5200
H8	2.1702	1.1121	2.1042	2.3462	2.5072	2.5200	3.0935		1.7968
H9	2.1702	1.1121	2.1042	2.3462	2.5072	3.0935	2.5200	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.840	C1	C2	H8	110.128
C1	C2	H9	110.128	C2	C1	H5	110.274
C2	C1	H6	110.593	C2	C1	H7	110.593
C2	O3	H4	108.121	O3	C2	H8	110.493
O3	C2	H9	110.493	H5	C1	H6	108.492
H5	C1	H7	108.492	H6	C1	H7	108.328
H8	C2	H9	107.770

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/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	0.553
2	C	1.688
3	O	-0.809
4	H	0.469
5	H	-0.305
6	H	-0.214
7	H	-0.214
8	H	-0.584
9	H	-0.584

	x	y	z	Total
	0.133	1.506	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	5.908	-0.135	0.000
y	-0.135	5.299	0.000
z	0.000	0.000	4.902

<r²>	55.185
(<r²>)^1/2	7.429

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)