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	hartrees
Energy at 0K	-155.105982
Energy at 298.15K	-155.112625
HF Energy	-155.105982
Nuclear repulsion energy	81.787510

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'	3829	3701	23.98	108.29	0.27	0.43
2	A'	3100	2997	29.90	61.12	0.75	0.85
3	A'	3035	2933	16.51	151.20	0.01	0.01
4	A'	2973	2874	69.45	136.98	0.09	0.16
5	A'	1531	1480	1.23	3.51	0.66	0.79
6	A'	1502	1452	2.71	12.58	0.75	0.86
7	A'	1454	1406	11.11	2.73	0.41	0.58
8	A'	1407	1360	2.28	0.15	0.71	0.83
9	A'	1271	1229	71.02	2.27	0.75	0.86
10	A'	1104	1067	23.20	5.54	0.55	0.71
11	A'	1030	996	64.56	4.34	0.15	0.26
12	A'	899	869	12.03	5.31	0.31	0.47
13	A'	417	403	10.59	0.31	0.70	0.82
14	A"	3103	3000	33.70	46.11	0.75	0.86
15	A"	2996	2896	55.51	103.26	0.75	0.86
16	A"	1484	1434	5.70	7.65	0.75	0.86
17	A"	1300	1257	0.01	6.66	0.75	0.86
18	A"	1181	1141	3.64	1.23	0.75	0.86
19	A"	823	795	0.12	0.07	0.75	0.86
20	A"	278	269	74.15	2.20	0.75	0.86
21	A"	239	231	41.79	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.402	0.000
C2	0.000	0.555	0.000
O3	-1.198	-0.220	0.000
H4	-1.952	0.377	0.000
H5	2.116	0.147	0.000
H6	1.146	-1.041	0.883
H7	1.146	-1.041	-0.883
H8	0.042	1.201	0.885
H9	0.042	1.201	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5148	2.3794	3.2214	1.0908	1.0902	1.0902	2.1529	2.1529
C2	1.5148		1.4266	1.9596	2.1550	2.1535	2.1535	1.0966	1.0966
O3	2.3794	1.4266		0.9609	3.3347	2.6359	2.6359	2.0833	2.0833
H4	3.2214	1.9596	0.9609		4.0742	3.5188	3.5188	2.3319	2.3319
H5	1.0908	2.1550	3.3347	4.0742		1.7703	1.7703	2.4887	2.4887
H6	1.0902	2.1535	2.6359	3.5188	1.7703		1.7668	2.4985	3.0608
H7	1.0902	2.1535	2.6359	3.5188	1.7703	1.7668		3.0608	2.4985
H8	2.1529	1.0966	2.0833	2.3319	2.4887	2.4985	3.0608		1.7695
H9	2.1529	1.0966	2.0833	2.3319	2.4887	3.0608	2.4985	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.947	C1	C2	H8	110.031
C1	C2	H9	110.031	C2	C1	H5	110.545
C2	C1	H6	110.461	C2	C1	H7	110.461
C2	O3	H4	108.759	O3	C2	H8	110.635
O3	C2	H9	110.635	H5	C1	H6	108.525
H5	C1	H7	108.525	H6	C1	H7	108.254
H8	C2	H9	107.570

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/cc-pVTZ

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	-0.277
2	C	0.044
3	O	-0.345
4	H	0.193
5	H	0.084
6	H	0.099
7	H	0.099
8	H	0.052
9	H	0.052

	x	y	z	Total
	0.024	1.528	0.000	1.528
CHELPG
AIM
ESP	0.070	1.495	0.000	1.496

	x	y	z
x	5.089	-0.195	0.000
y	-0.195	4.542	0.000
z	0.000	0.000	4.141

<r²>	54.342
(<r²>)^1/2	7.372

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)