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	hartrees
Energy at 0K	-191.945177
Energy at 298.15K	-191.951405
HF Energy	-191.945177
Nuclear repulsion energy	116.008657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3399	0.62
2	A	3266	3124	14.26
3	A	3213	3074	2.68
4	A	3178	3041	6.70
5	A	3041	2909	53.78
6	A	2997	2867	48.59
7	A	1744	1668	2.18
8	A	1571	1503	2.18
9	A	1511	1446	9.17
10	A	1458	1394	3.01
11	A	1343	1285	0.21
12	A	1290	1234	32.88
13	A	1252	1198	34.63
14	A	1165	1114	9.43
15	A	1056	1010	9.96
16	A	1045	999	50.97
17	A	1000	957	50.91
18	A	983	940	45.47
19	A	925	885	4.94
20	A	643	615	6.07
21	A	462	442	5.20
22	A	307	294	12.12
23	A	276	264	152.54
24	A	104	100	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.568	0.502	0.220
C2	-0.658	-0.360	0.212
C3	-1.857	0.050	-0.178
O4	1.658	-0.333	-0.260
H5	0.402	1.389	-0.405
H6	0.753	0.846	1.249
H7	-0.495	-1.366	0.582
H8	-2.723	-0.597	-0.135
H9	-2.019	1.052	-0.561
H10	2.495	0.187	-0.176

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4984	2.4984	1.4542	1.0981	1.1008	2.1793	3.4881	2.7577	1.9927
C2	1.4984		1.3257	2.3637	2.1362	2.1263	1.0845	2.1078	2.1079	3.2238
C3	2.4984	1.3257		3.5364	2.6357	3.0793	2.1068	1.0826	1.0849	4.3542
O4	1.4542	2.3637	3.5364		2.1361	2.1179	2.5322	4.3911	3.9403	0.9889
H5	1.0981	2.1362	2.6357	2.1361		1.7760	3.0611	3.7131	2.4492	2.4248
H6	1.1008	2.1263	3.0793	2.1179	1.7760		2.6259	4.0106	3.3173	2.3456
H7	2.1793	1.0845	2.1068	2.5322	3.0611	2.6259		2.4642	3.0785	3.4537
H8	3.4881	2.1078	1.0826	4.3911	3.7131	4.0106	2.4642		1.8434	5.2774
H9	2.7577	2.1079	1.0849	3.9403	2.4492	3.3173	3.0785	1.8434		4.6123
H10	1.9927	3.2238	4.3542	0.9889	2.4248	2.3456	3.4537	5.2774	4.6123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.306	C1	C2	H7	114.116
C1	O4	H10	107.781	C2	C1	O4	106.350
C2	C1	H5	109.753	C2	C1	H6	108.817
C2	C3	H8	121.825	C2	C3	H9	121.643
C3	C2	H7	121.561	O4	C1	H5	112.894
O4	C1	H6	111.227	H5	C1	H6	107.741
H8	C3	H9	116.531

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: B1B95/3-21G

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	-0.220
2	C	-0.188
3	C	-0.411
4	O	-0.567
5	H	0.197
6	H	0.205
7	H	0.230
8	H	0.209
9	H	0.198
10	H	0.348

	x	y	z	Total
	0.411	1.631	0.744	1.839
CHELPG
AIM
ESP

	x	y	z
x	7.014	-0.088	0.717
y	-0.088	4.371	-0.468
z	0.717	-0.468	2.909

<r²>	93.531
(<r²>)^1/2	9.671

All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)