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	hartrees
Energy at 0K	-254.296291
Energy at 298.15K
HF Energy	-254.296291
Nuclear repulsion energy	129.940194

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	3817	3675	40.76	55.28	0.19	0.32
2	A	3126	3010	30.86	56.75	0.74	0.85
3	A	3096	2981	28.79	93.50	0.35	0.52
4	A	3062	2948	24.67	124.76	0.14	0.24
5	A	3016	2904	43.27	127.62	0.16	0.28
6	A	1497	1441	2.34	3.83	0.72	0.84
7	A	1493	1437	5.48	10.56	0.75	0.86
8	A	1428	1374	27.66	4.16	0.47	0.64
9	A	1398	1346	20.41	2.12	0.75	0.86
10	A	1375	1323	2.87	7.36	0.72	0.84
11	A	1259	1212	9.24	7.38	0.72	0.83
12	A	1213	1168	15.12	4.19	0.73	0.84
13	A	1124	1082	12.40	2.68	0.23	0.37
14	A	1092	1052	90.85	2.73	0.69	0.82
15	A	1033	994	79.19	3.42	0.59	0.74
16	A	893	859	17.12	5.31	0.39	0.56
17	A	853	822	42.10	5.22	0.35	0.52
18	A	514	495	10.53	0.93	0.74	0.85
19	A	390	375	123.28	0.85	0.73	0.85
20	A	314	302	29.26	0.33	0.40	0.58
21	A	146	141	12.28	0.07	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.572	0.289
C2	-0.717	0.563	-0.285
O3	1.474	-0.506	-0.192
F4	-1.382	-0.604	0.156
H5	1.190	1.492	-0.020
H6	0.629	0.565	1.388
H7	-1.301	1.423	0.061
H8	-0.703	0.525	-1.379
H9	1.038	-1.333	0.055

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5138	1.4204	2.3804	1.0953	1.1000	2.1708	2.1692	1.9510
C2	1.5138		2.4396	1.4134	2.1379	2.1473	1.0953	1.0941	2.6054
O3	1.4204	2.4396		2.8794	2.0252	2.0874	3.3884	2.6848	0.9671
F4	2.3804	1.4134	2.8794		3.3226	2.6318	2.0301	2.0228	2.5298
H5	1.0953	2.1379	2.0252	3.3226		1.7769	2.4927	2.5224	2.8298
H6	1.1000	2.1473	2.0874	2.6318	1.7769		2.4939	3.0705	2.3545
H7	2.1708	1.0953	3.3884	2.0301	2.4927	2.4939		1.7987	3.6138
H8	2.1692	1.0941	2.6848	2.0228	2.5224	3.0705	1.7987		2.9216
H9	1.9510	2.6054	0.9671	2.5298	2.8298	2.3545	3.6138	2.9216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.769	C1	C2	H7	111.610
C1	C2	H8	111.546	C1	O3	H9	108.098
C2	C1	O3	112.452	C2	C1	H5	108.999
C2	C1	H6	109.458	O3	C1	H5	106.509
O3	C1	H6	111.190

All results from a given calculation for CH₂FCH₂OH (2-fluoroethanol)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.073
2	C	0.013
3	O	-0.517
4	F	-0.351
5	H	0.145
6	H	0.140
7	H	0.137
8	H	0.152
9	H	0.354

	x	y	z	Total
	-0.492	1.530	0.311	1.637
CHELPG
AIM
ESP

	x	y	z
x	4.728	-0.114	0.025
y	-0.114	4.722	0.047
z	0.025	0.047	4.325

<r²>	82.386
(<r²>)^1/2	9.077

All results from a given calculation for CH2FCH2OH (2-fluoroethanol)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂FCH₂OH (2-fluoroethanol)