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	hartrees
Energy at 0K	-269.268453
Energy at 298.15K
HF Energy	-269.016163
Nuclear repulsion energy	194.868054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3590	22.44
2	A	3720	3529	122.25
3	A	3135	2974	34.02
4	A	3125	2964	52.05
5	A	3083	2925	57.24
6	A	3073	2916	24.24
7	A	3036	2881	57.60
8	A	2998	2844	73.52
9	A	1575	1494	2.19
10	A	1562	1482	0.20
11	A	1516	1438	20.89
12	A	1499	1423	86.36
13	A	1485	1409	10.13
14	A	1429	1356	1.62
15	A	1413	1340	0.11
16	A	1336	1267	30.43
17	A	1307	1240	2.63
18	A	1249	1185	17.90
19	A	1224	1161	53.14
20	A	1160	1101	28.55
21	A	1119	1062	63.43
22	A	1107	1051	66.78
23	A	981	930	1.74
24	A	935	887	1.80
25	A	927	880	15.23
26	A	837	794	8.37
27	A	566	537	169.57
28	A	516	489	2.70
29	A	394	374	4.12
30	A	340	322	21.31
31	A	289	274	73.67
32	A	224	212	2.56
33	A	112	106	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.036	-0.357
C2	1.282	0.468	0.181
C3	-1.242	0.414	0.309
H4	-0.069	0.820	-1.428
H5	-0.013	2.127	-0.236
O6	1.274	-0.939	-0.088
O7	-1.489	-0.908	-0.141
H8	2.071	-1.338	0.291
H9	-0.643	-1.378	-0.055
H10	2.147	0.962	-0.284
H11	1.337	0.648	1.265
H12	-1.108	0.438	1.403
H13	-2.141	0.993	0.081

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5170	1.5273	1.0936	1.0971	2.3754	2.4487	3.2275	2.5125	2.1667	2.1482	2.1555	2.1693
C2	1.5170		2.5287	2.1306	2.1461	1.4325	3.1109	1.9735	2.6775	1.0995	1.0999	2.6849	3.4650
C3	1.5273	2.5287		2.1351	2.1773	2.8850	1.4187	3.7481	1.9244	3.4846	2.7611	1.1023	1.0929
H4	1.0936	2.1306	2.1351		1.7693	2.5873	2.5810	3.4916	2.6548	2.4979	3.0426	3.0396	2.5693
H5	1.0971	2.1461	2.1773	1.7693		3.3287	3.3763	4.0777	3.5654	2.4551	2.5025	2.5954	2.4316
O6	2.3754	1.4325	2.8850	2.5873	3.3287		2.7637	0.9682	1.9670	2.1013	2.0870	3.1300	3.9276
O7	2.4487	3.1109	1.4187	2.5810	3.3763	2.7637		3.6113	0.9712	4.0916	3.5196	2.0836	2.0226
H8	3.2275	1.9735	3.7481	3.4916	4.0777	0.9682	3.6113		2.7359	2.3722	2.3308	3.8076	4.8185
H9	2.5125	2.6775	1.9244	2.6548	3.5654	1.9670	0.9712	2.7359		3.6488	3.1254	2.3746	2.8079
H10	2.1667	1.0995	3.4846	2.4979	2.4551	2.1013	4.0916	2.3722	3.6488		1.7758	3.7039	4.3040
H11	2.1482	1.0999	2.7611	3.0426	2.5025	2.0870	3.5196	2.3308	3.1254	1.7758		2.4585	3.6903
H12	2.1555	2.6849	1.1023	3.0396	2.5954	3.1300	2.0836	3.8076	2.3746	3.7039	2.4585		1.7666
H13	2.1693	3.4650	1.0929	2.5693	2.4316	3.9276	2.0226	4.8185	2.8079	4.3040	3.6903	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.250	C1	C2	H10	110.793
C1	C2	H11	109.311	C1	C3	O7	112.391
C1	C3	H12	109.037	C1	C3	H13	110.681
C2	C1	C3	112.322	C2	C1	H4	108.301
C2	C1	H5	109.314	C2	O6	H8	109.042
C3	C1	H4	107.959	C3	C1	H5	111.061
C3	O7	H9	105.734	H4	C1	H5	107.732
O6	C2	H10	111.496	O6	C2	H11	110.304
O7	C3	H12	110.857	O7	C3	H13	106.561
H10	C2	H11	107.686	H12	C3	H13	107.172

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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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All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)