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	hartrees
Energy at 0K	-155.017738
Energy at 298.15K	-155.024317
HF Energy	-155.017738
Nuclear repulsion energy	81.466577

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'	3763	3712	16.90	117.79	0.25	0.41
2	A'	3059	3017	31.26	61.01	0.75	0.86
3	A'	2988	2947	19.17	160.19	0.00	0.01
4	A'	2916	2876	77.70	147.90	0.08	0.15
5	A'	1496	1476	1.15	3.11	0.61	0.76
6	A'	1472	1452	2.61	12.76	0.75	0.86
7	A'	1420	1400	11.35	2.96	0.48	0.65
8	A'	1375	1356	1.54	0.15	0.52	0.69
9	A'	1249	1232	61.37	2.39	0.74	0.85
10	A'	1074	1059	20.35	5.70	0.47	0.64
11	A'	1004	991	68.64	4.54	0.16	0.28
12	A'	874	862	16.86	4.80	0.33	0.49
13	A'	411	406	10.71	0.35	0.71	0.83
14	A"	3062	3020	35.95	46.90	0.75	0.86
15	A"	2940	2900	61.69	108.14	0.75	0.86
16	A"	1455	1435	5.24	7.73	0.75	0.86
17	A"	1271	1254	0.08	8.19	0.75	0.86
18	A"	1153	1137	2.99	1.25	0.75	0.86
19	A"	806	795	0.15	0.12	0.75	0.86
20	A"	272	268	55.96	1.77	0.75	0.86
21	A"	234	230	55.84	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.401	0.000
C2	0.000	0.555	0.000
O3	-1.204	-0.224	0.000
H4	-1.954	0.383	0.000
H5	2.121	0.158	0.000
H6	1.155	-1.041	0.887
H7	1.155	-1.041	-0.887
H8	0.041	1.204	0.889
H9	0.041	1.204	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.3904	3.2295	1.0952	1.0945	1.0945	2.1598	2.1598
C2	1.5180		1.4340	1.9612	2.1580	2.1609	2.1609	1.1021	1.1021
O3	2.3904	1.4340		0.9637	3.3474	2.6504	2.6504	2.0929	2.0929
H4	3.2295	1.9612	0.9637		4.0810	3.5328	3.5328	2.3331	2.3331
H5	1.0952	2.1580	3.3474	4.0810		1.7772	1.7772	2.4929	2.4929
H6	1.0945	2.1609	2.6504	3.5328	1.7772		1.7747	2.5071	3.0728
H7	1.0945	2.1609	2.6504	3.5328	1.7772	1.7747		3.0728	2.5071
H8	2.1598	1.1021	2.0929	2.3331	2.4929	2.5071	3.0728		1.7786
H9	2.1598	1.1021	2.0929	2.3331	2.4929	3.0728	2.5071	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.109	C1	C2	H8	110.029
C1	C2	H9	110.029	C2	C1	H5	110.292
C2	C1	H6	110.566	C2	C1	H7	110.566
C2	O3	H4	108.155	O3	C2	H8	110.546
O3	C2	H9	110.546	H5	C1	H6	108.506
H5	C1	H7	108.506	H6	C1	H7	108.337
H8	C2	H9	107.588

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/Def2TZVPP

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	-0.149
2	C	0.052
3	O	-0.335
4	H	0.178
5	H	0.046
6	H	0.059
7	H	0.059
8	H	0.046
9	H	0.046

	x	y	z	Total
	0.051	1.499	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	5.346	-0.177	0.000
y	-0.177	4.765	0.000
z	0.000	0.000	4.377

<r²>	54.671
(<r²>)^1/2	7.394

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)