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	hartrees
Energy at 0K	-192.873960
Energy at 298.15K	-192.880042
HF Energy	-192.873960
Nuclear repulsion energy	115.658009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3649	12.88
2	A	3167	3149	13.64
3	A	3083	3066	6.55
4	A	3067	3049	11.74
5	A	2903	2886	61.04
6	A	2865	2848	62.67
7	A	1676	1667	2.19
8	A	1426	1418	1.33
9	A	1408	1400	11.66
10	A	1358	1351	4.78
11	A	1254	1247	2.46
12	A	1229	1222	38.49
13	A	1179	1172	32.67
14	A	1117	1110	8.65
15	A	1046	1040	92.83
16	A	988	983	18.04
17	A	927	922	3.68
18	A	901	896	29.45
19	A	892	886	1.59
20	A	626	623	5.29
21	A	437	435	3.53
22	A	311	309	6.90
23	A	238	236	103.03
24	A	111	110	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.459	0.265
C2	-0.665	-0.362	0.239
C3	-1.856	0.072	-0.204
O4	1.644	-0.306	-0.324
H5	0.419	1.428	-0.266
H6	0.825	0.711	1.332
H7	-0.558	-1.387	0.637
H8	-2.753	-0.563	-0.164
H9	-1.979	1.087	-0.618
H10	2.476	0.164	-0.124

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5009	2.5213	1.4294	1.1186	1.1206	2.2055	3.5228	2.7885	1.9478
C2	1.5009		1.3428	2.3780	2.1532	2.1373	1.1045	2.1357	2.1351	3.2060
C3	2.5213	1.3428		3.5230	2.6491	3.1555	2.1265	1.1002	1.1025	4.3342
O4	1.4294	2.3780	3.5230		2.1245	2.1086	2.6346	4.4080	3.8927	0.9763
H5	1.1186	2.1532	2.6491	2.1245		1.7979	3.1135	3.7468	2.4471	2.4191
H6	1.1206	2.1373	3.1555	2.1086	1.7979		2.6070	4.0823	3.4359	2.2677
H7	2.2055	1.1045	2.1265	2.6346	3.1135	2.6070		2.4775	3.1165	3.4914
H8	3.5228	2.1357	1.1002	4.4080	3.7468	4.0823	2.4775		1.8787	5.2800
H9	2.7885	2.1351	1.1025	3.8927	2.4471	3.4359	3.1165	1.8787		4.5763
H10	1.9478	3.2060	4.3342	0.9763	2.4191	2.2677	3.4914	5.2800	4.5763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.810	C1	C2	H7	114.821
C1	O4	H10	106.607	C2	C1	O4	108.468
C2	C1	H5	109.704	C2	C1	H6	108.364
C2	C3	H8	121.592	C2	C3	H9	121.346
C3	C2	H7	120.362	O4	C1	H5	112.414
O4	C1	H6	110.991	H5	C1	H6	106.822
H8	C3	H9	117.060

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.112
2	C	-0.090
3	C	-0.004
4	O	-0.243
5	H	0.010
6	H	0.027
7	H	0.002
8	H	0.029
9	H	0.019
10	H	0.139

	x	y	z	Total
	0.549	1.155	0.813	1.515
CHELPG
AIM
ESP

	x	y	z
x	7.973	-0.042	0.824
y	-0.042	5.235	-0.499
z	0.824	-0.499	3.943

<r²>	94.155
(<r²>)^1/2	9.703

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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