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	hartrees
Energy at 0K	-193.070797
Energy at 298.15K	-193.077031
HF Energy	-193.070797
Nuclear repulsion energy	117.107278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3748	28.45
2	A	3246	3116	16.67
3	A	3177	3050	7.03
4	A	3154	3028	11.94
5	A	3030	2909	52.00
6	A	2988	2869	58.35
7	A	1742	1672	2.29
8	A	1510	1449	2.52
9	A	1475	1416	13.38
10	A	1424	1367	3.31
11	A	1310	1258	1.48
12	A	1282	1231	25.51
13	A	1243	1193	58.47
14	A	1165	1118	14.88
15	A	1098	1054	91.96
16	A	1040	999	15.53
17	A	971	932	15.69
18	A	956	918	37.44
19	A	924	887	1.94
20	A	657	631	5.88
21	A	449	431	4.07
22	A	324	311	9.67
23	A	252	242	123.14
24	A	118	113	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.584	0.454	0.271
C2	-0.663	-0.360	0.242
C3	-1.831	0.074	-0.207
O4	1.624	-0.300	-0.324
H5	0.419	1.403	-0.252
H6	0.828	0.687	1.317
H7	-0.563	-1.366	0.636
H8	-2.717	-0.547	-0.179
H9	-1.944	1.071	-0.618
H10	2.450	0.147	-0.147

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.4910	1.4154	1.0968	1.0990	2.1822	3.4783	2.7500	1.9367
C2	1.4896		1.3239	2.3569	2.1271	2.1153	1.0853	2.1041	2.1037	3.1787
C3	2.4910	1.3239		3.4767	2.6137	3.1252	2.0954	1.0820	1.0842	4.2823
O4	1.4154	2.3569	3.4767		2.0878	2.0740	2.6154	4.3495	3.8333	0.9568
H5	1.0968	2.1271	2.6137	2.0878		1.7728	3.0698	3.6933	2.4141	2.3907
H6	1.0990	2.1153	3.1252	2.0740	1.7728		2.5720	4.0402	3.4020	2.2507
H7	2.1822	1.0853	2.0954	2.6154	3.0698	2.5720		2.4435	3.0686	3.4619
H8	3.4783	2.1041	1.0820	4.3495	3.6933	4.0402	2.4435		1.8457	5.2134
H9	2.7500	2.1037	1.0842	3.8333	2.4141	3.4020	3.0686	1.8457		4.5150
H10	1.9367	3.1787	4.2823	0.9568	2.3907	2.2507	3.4619	5.2134	4.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.494	C1	C2	H7	114.967
C1	O4	H10	107.890	C2	C1	O4	108.421
C2	C1	H5	109.717	C2	C1	H6	108.665
C2	C3	H8	121.672	C2	C3	H9	121.448
C3	C2	H7	120.536	O4	C1	H5	111.796
O4	C1	H6	110.519	H5	C1	H6	107.677
H8	C3	H9	116.880

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

using model chemistry: B1B95/6-311G**

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	-0.035
2	C	-0.158
3	C	-0.227
4	O	-0.400
5	H	0.107
6	H	0.113
7	H	0.122
8	H	0.123
9	H	0.113
10	H	0.243

	x	y	z	Total
	0.453	1.331	0.901	1.670
CHELPG
AIM
ESP

	x	y	z
x	7.638	-0.146	0.778
y	-0.146	5.053	-0.425
z	0.778	-0.425	4.066

<r²>	92.201
(<r²>)^1/2	9.602

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

using model chemistry: B1B95/6-311G**

States and conformations

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