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	hartrees
Energy at 0K	-190.552957
Energy at 298.15K	-190.558990
HF Energy	-190.552957
Nuclear repulsion energy	114.780736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3322	36.14
2	A	3585	3165	0.04
3	A	3486	3078	2.53
4	A	3430	3029	18.45
5	A	3362	2969	12.59
6	A	3256	2875	11.77
7	A	1889	1668	0.18
8	A	1675	1479	0.73
9	A	1622	1432	9.15
10	A	1564	1381	3.02
11	A	1410	1245	1.81
12	A	1374	1213	31.09
13	A	1310	1157	6.36
14	A	1209	1067	2.82
15	A	1171	1034	7.88
16	A	1118	987	8.12
17	A	1027	906	8.89
18	A	1016	898	12.31
19	A	975	861	3.13
20	A	681	601	2.13
21	A	442	390	2.01
22	A	327	289	19.45
23	A	318	281	57.62
24	A	88	78	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.597	0.460	0.294
C2	-0.693	-0.358	0.270
C3	-1.844	0.078	-0.232
O4	1.652	-0.334	-0.337
H5	0.426	1.426	-0.228
H6	0.852	0.701	1.352
H7	-0.620	-1.361	0.709
H8	-2.750	-0.534	-0.218
H9	-1.939	1.073	-0.678
H10	2.455	0.290	-0.237

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5275	2.5259	1.4630	1.1112	1.1147	2.2286	3.5285	2.7840	1.9395
C2	1.5275		1.3294	2.4219	2.1640	2.1629	1.0970	2.1213	2.1208	3.2533
C3	2.5259	1.3294		3.5211	2.6400	3.1884	2.1107	1.0933	1.0938	4.3035
O4	1.4630	2.4219	3.5211		2.1472	2.1358	2.7027	4.4073	3.8712	1.0218
H5	1.1112	2.1640	2.6400	2.1472		1.7901	3.1203	3.7319	2.4334	2.3246
H6	1.1147	2.1629	3.1884	2.1358	1.7901		2.6131	4.1188	3.4712	2.2941
H7	2.2286	1.0970	2.1107	2.7027	3.1203	2.6131		2.4660	3.0959	3.6152
H8	3.5285	2.1213	1.0933	4.4073	3.7319	4.1188	2.4660		1.8571	5.2690
H9	2.7840	2.1208	1.0938	3.8712	2.4334	3.4712	3.0959	1.8571		4.4842
H10	1.9395	3.2533	4.3035	1.0218	2.3246	2.2941	3.6152	5.2690	4.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.149	C1	C2	H7	115.254
C1	O4	H10	101.132	C2	C1	O4	108.144
C2	C1	H5	109.169	C2	C1	H6	108.888
C2	C3	H8	121.930	C2	C3	H9	121.834
C3	C2	H7	120.596	O4	C1	H5	112.331
O4	C1	H6	111.186	H5	C1	H6	107.065
H8	C3	H9	116.235

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

using model chemistry: B1B95/STO-3G

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	-0.061
2	C	-0.076
3	C	-0.166
4	O	-0.249
5	H	0.069
6	H	0.070
7	H	0.083
8	H	0.081
9	H	0.077
10	H	0.172

	x	y	z	Total
	0.288	1.237	0.610	1.409
CHELPG
AIM
ESP

	x	y	z
x	4.598	-0.018	0.544
y	-0.018	2.516	-0.376
z	0.544	-0.376	1.704

<r²>	93.739
(<r²>)^1/2	9.682

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

using model chemistry: B1B95/STO-3G

States and conformations

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