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	hartrees
Energy at 0K	-155.014928
Energy at 298.15K	-155.021608
HF Energy	-155.014928
Nuclear repulsion energy	81.722960

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'	3921	3921	34.60	10.43	0.69	0.82
2	A'	3143	3143	28.39	52.26	0.74	0.85
3	A'	3054	3054	16.76	176.82	0.00	0.01
4	A'	3007	3007	69.70	119.76	0.13	0.23
5	A'	1508	1508	1.88	2.74	0.75	0.86
6	A'	1481	1481	2.60	5.03	0.73	0.84
7	A'	1448	1448	12.18	11.30	0.55	0.71
8	A'	1382	1382	2.51	0.44	0.28	0.43
9	A'	1280	1280	72.60	18.38	0.35	0.52
10	A'	1127	1127	48.64	7.23	0.37	0.54
11	A'	1052	1052	39.62	5.74	0.64	0.78
12	A'	913	913	10.69	10.76	0.21	0.35
13	A'	420	420	10.93	4.81	0.37	0.54
14	A"	3143	3143	31.63	39.49	0.75	0.86
15	A"	3045	3045	46.42	88.50	0.75	0.86
16	A"	1464	1464	6.65	4.13	0.75	0.86
17	A"	1298	1298	0.00	3.41	0.75	0.86
18	A"	1174	1174	3.18	0.24	0.75	0.86
19	A"	819	819	0.16	0.15	0.75	0.86
20	A"	296	296	93.68	0.90	0.75	0.86
21	A"	241	241	23.37	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.406	0.000
C2	0.000	0.553	0.000
O3	-1.197	-0.216	0.000
H4	-1.950	0.380	0.000
H5	2.119	0.152	0.000
H6	1.145	-1.047	0.890
H7	1.145	-1.047	-0.890
H8	0.042	1.201	0.892
H9	0.042	1.201	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5151	2.3782	3.2199	1.0979	1.0973	1.0973	2.1580	2.1580
C2	1.5151		1.4231	1.9573	2.1564	2.1591	2.1591	1.1030	1.1030
O3	2.3782	1.4231		0.9593	3.3366	2.6397	2.6397	2.0827	2.0827
H4	3.2199	1.9573	0.9593		4.0747	3.5214	3.5214	2.3312	2.3312
H5	1.0979	2.1564	3.3366	4.0747		1.7828	1.7828	2.4920	2.4920
H6	1.0973	2.1591	2.6397	3.5214	1.7828		1.7803	2.5037	3.0730
H7	1.0973	2.1591	2.6397	3.5214	1.7828	1.7803		3.0730	2.5037
H8	2.1580	1.1030	2.0827	2.3312	2.4920	2.5037	3.0730		1.7835
H9	2.1580	1.1030	2.0827	2.3312	2.4920	3.0730	2.5037	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.037	C1	C2	H8	110.030
C1	C2	H9	110.030	C2	C1	H5	110.207
C2	C1	H6	110.460	C2	C1	H7	110.460
C2	O3	H4	108.930	O3	C2	H8	110.427
O3	C2	H9	110.427	H5	C1	H6	108.611
H5	C1	H7	108.611	H6	C1	H7	108.435
H8	C2	H9	107.895

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/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	0.509
2	C	1.653
3	O	-0.875
4	H	0.469
5	H	-0.273
6	H	-0.204
7	H	-0.204
8	H	-0.538
9	H	-0.538

	x	y	z	Total
	0.136	1.580	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	5.454	-0.127	0.000
y	-0.127	4.942	0.000
z	0.000	0.000	4.598

<r²>	54.390
(<r²>)^1/2	7.375

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)