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	hartrees
Energy at 0K	-269.410554
Energy at 298.15K	-269.420685
Nuclear repulsion energy	194.789258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3544	13.32
2	A	3585	3394	128.77
3	A	3144	2976	47.39
4	A	3140	2972	37.65
5	A	3098	2932	60.05
6	A	3077	2913	12.04
7	A	3042	2879	49.78
8	A	3007	2846	77.85
9	A	1571	1487	3.16
10	A	1559	1476	1.62
11	A	1519	1438	11.23
12	A	1489	1410	91.98
13	A	1464	1386	10.08
14	A	1422	1346	1.18
15	A	1416	1341	4.14
16	A	1328	1257	17.37
17	A	1295	1226	2.24
18	A	1237	1171	9.18
19	A	1217	1152	62.00
20	A	1158	1096	14.02
21	A	1107	1048	10.87
22	A	1083	1025	126.29
23	A	965	913	3.30
24	A	938	888	2.80
25	A	919	870	23.61
26	A	844	799	12.84
27	A	629	595	210.95
28	A	516	489	3.66
29	A	387	366	4.72
30	A	339	321	24.86
31	A	288	273	124.80
32	A	231	218	11.17
33	A	113	107	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.062	-0.343
C2	1.281	0.490	0.166
C3	-1.253	0.413	0.306
H4	-0.095	0.919	-1.426
H5	-0.031	2.142	-0.151
O6	1.251	-0.949	-0.066
O7	-1.445	-0.942	-0.139
H8	2.056	-1.384	0.258
H9	-0.566	-1.377	-0.132
H10	2.132	0.939	-0.359
H11	1.390	0.690	1.241
H12	-1.158	0.460	1.403
H13	-2.161	0.954	0.032

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5192	1.5285	1.0950	1.0970	2.4006	2.4607	3.2712	2.5056	2.1663	2.1600	2.1629	2.1655
C2	1.5192		2.5395	2.1483	2.1336	1.4577	3.0943	2.0302	2.6429	1.0965	1.0984	2.7344	3.4759
C3	1.5285	2.5395		2.1448	2.1663	2.8750	1.4386	3.7662	1.9667	3.4900	2.8178	1.1020	1.0917
H4	1.0950	2.1483	2.1448		1.7680	2.6744	2.6349	3.5739	2.6777	2.4693	3.0616	3.0569	2.5293
H5	1.0970	2.1336	2.1663	1.7680		3.3473	3.3923	4.1181	3.5593	2.4836	2.4629	2.5517	2.4456
O6	2.4006	1.4577	2.8750	2.6744	3.3473		2.6972	0.9710	1.8678	2.1040	2.1010	3.1537	3.9082
O7	2.4607	3.0943	1.4386	2.6349	3.3923	2.6972		3.5512	0.9811	4.0473	3.5505	2.1037	2.0337
H8	3.2712	2.0302	3.7662	3.5739	4.1181	0.9710	3.5512		2.6507	2.4056	2.3900	3.8781	4.8274
H9	2.5056	2.6429	1.9667	2.6777	3.5593	1.8678	0.9811	2.6507		3.5628	3.1596	2.4659	2.8294
H10	2.1663	1.0965	3.4900	2.4693	2.4836	2.1040	4.0473	2.4056	3.5628		1.7814	3.7624	4.3107
H11	2.1600	1.0984	2.8178	3.0616	2.4629	2.1010	3.5505	2.3900	3.1596	1.7814		2.5633	3.7607
H12	2.1629	2.7344	1.1020	3.0569	2.5517	3.1537	2.1037	3.8781	2.4659	3.7624	2.5633		1.7691
H13	2.1655	3.4759	1.0917	2.5293	2.4456	3.9082	2.0337	4.8274	2.8294	4.3107	3.7607	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.479	C1	C2	H10	110.795
C1	C2	H11	110.180	C1	C3	O7	112.021
C1	C3	H12	109.548	C1	C3	H13	110.356
C2	C1	C3	112.871	C2	C1	H4	109.461
C2	C1	H5	108.200	C2	O6	H8	111.854
C3	C1	H4	108.545	C3	C1	H5	110.105
C3	O7	H9	107.220	H4	C1	H5	107.522
O6	C2	H10	110.122	O6	C2	H11	109.761
O7	C3	H12	111.109	O7	C3	H13	106.167
H10	C2	H11	108.502	H12	C3	H13	107.500

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

using model chemistry: mPW1PW91/6-31G

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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Number	Element	Mulliken
1	C	-0.359
2	C	-0.075
3	C	-0.052
4	H	0.196
5	H	0.164
6	O	-0.660
7	O	-0.656
8	H	0.390
9	H	0.410
10	H	0.167
11	H	0.163
12	H	0.137
13	H	0.175

	x	y	z	Total
	3.860	1.806	1.257	4.443
CHELPG
AIM
ESP

	x	y	z
x	6.200	-0.240	0.140
y	-0.240	6.024	0.113
z	0.140	0.113	4.940

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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