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	hartrees
Energy at 0K	-154.952472
Energy at 298.15K	-154.959093
HF Energy	-154.952472
Nuclear repulsion energy	81.259447

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'	3702	3671	12.76	119.84	0.30	0.46
2	A'	3073	3047	31.30	71.26	0.75	0.86
3	A'	2987	2962	20.99	144.02	0.01	0.01
4	A'	2891	2867	88.89	141.00	0.10	0.18
5	A'	1476	1463	2.40	4.21	0.62	0.77
6	A'	1450	1438	1.95	22.27	0.74	0.85
7	A'	1424	1412	13.28	5.54	0.59	0.74
8	A'	1356	1345	0.34	0.85	0.68	0.81
9	A'	1253	1242	71.81	5.01	0.73	0.84
10	A'	1084	1075	30.62	5.04	0.62	0.77
11	A'	1013	1005	52.01	4.28	0.14	0.24
12	A'	885	877	15.52	4.52	0.43	0.60
13	A'	409	406	9.81	0.31	0.74	0.85
14	A"	3073	3047	34.90	61.04	0.75	0.86
15	A"	2917	2892	88.42	118.17	0.75	0.86
16	A"	1428	1416	4.56	13.81	0.75	0.86
17	A"	1260	1250	0.09	10.18	0.75	0.86
18	A"	1143	1134	3.78	2.88	0.75	0.86
19	A"	807	801	0.08	0.11	0.75	0.86
20	A"	290	287	69.69	3.27	0.75	0.86
21	A"	246	244	38.44	1.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.412	0.000
C2	0.000	0.557	0.000
O3	-1.203	-0.216	0.000
H4	-1.944	0.412	0.000
H5	2.133	0.136	0.000
H6	1.139	-1.060	0.894
H7	1.139	-1.060	-0.894
H8	0.057	1.218	0.896
H9	0.057	1.218	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5221	2.3848	3.2248	1.1051	1.1049	1.1049	2.1692	2.1692
C2	1.5221		1.4298	1.9493	2.1742	2.1705	2.1705	1.1148	1.1148
O3	2.3848	1.4298		0.9712	3.3546	2.6450	2.6450	2.1088	2.1088
H4	3.2248	1.9493	0.9712		4.0863	3.5312	3.5312	2.3361	2.3361
H5	1.1051	2.1742	3.3546	4.0863		1.7945	1.7945	2.5061	2.5061
H6	1.1049	2.1705	2.6450	3.5312	1.7945		1.7886	2.5216	3.0924
H7	1.1049	2.1705	2.6450	3.5312	1.7945	1.7886		3.0924	2.5216
H8	2.1692	1.1148	2.1088	2.3361	2.5061	2.5216	3.0924		1.7916
H9	2.1692	1.1148	2.1088	2.3361	2.5061	3.0924	2.5216	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.741	C1	C2	H8	109.741
C1	C2	H9	109.741	C2	C1	H5	110.701
C2	C1	H6	110.418	C2	C1	H7	110.418
C2	O3	H4	107.002	O3	C2	H8	111.337
O3	C2	H9	111.337	H5	C1	H6	108.580
H5	C1	H7	108.580	H6	C1	H7	108.071
H8	C2	H9	106.946

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/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	-0.025
2	C	0.089
3	O	-0.264
4	H	0.134
5	H	0.013
6	H	0.027
7	H	0.027
8	H	-0.000
9	H	-0.000

	x	y	z	Total
	-0.081	1.412	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	4.745	-0.212	0.000
y	-0.212	4.214	0.000
z	0.000	0.000	3.796

<r²>	54.541
(<r²>)^1/2	7.385

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)