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	hartrees
Energy at 0K	-269.508574
Energy at 298.15K	-269.518631
Nuclear repulsion energy	195.592597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3717	31.12
2	A	3802	3618	141.41
3	A	3131	2979	29.65
4	A	3105	2955	54.30
5	A	3077	2927	34.05
6	A	3058	2909	42.53
7	A	3016	2870	61.48
8	A	2975	2830	80.03
9	A	1542	1467	2.95
10	A	1529	1455	1.45
11	A	1486	1414	83.61
12	A	1477	1405	23.94
13	A	1464	1393	6.18
14	A	1413	1344	1.74
15	A	1387	1320	0.15
16	A	1320	1256	28.89
17	A	1296	1234	4.42
18	A	1243	1182	9.66
19	A	1214	1155	67.74
20	A	1147	1091	33.03
21	A	1135	1079	81.63
22	A	1117	1063	51.32
23	A	986	938	1.50
24	A	923	878	9.72
25	A	922	877	4.25
26	A	838	797	6.38
27	A	565	537	159.86
28	A	507	483	3.29
29	A	392	373	4.16
30	A	337	321	17.29
31	A	284	270	74.99
32	A	216	206	2.42
33	A	110	105	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	1.040	-0.343
C2	1.273	0.472	0.182
C3	-1.265	0.395	0.289
H4	-0.080	0.903	-1.428
H5	-0.037	2.118	-0.147
O6	1.303	-0.923	-0.101
O7	-1.467	-0.932	-0.128
H8	2.062	-1.313	0.341
H9	-0.602	-1.360	-0.073
H10	2.126	0.979	-0.290
H11	1.339	0.647	1.266
H12	-1.183	0.469	1.388
H13	-2.160	0.956	0.004

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5176	1.5268	1.0949	1.0960	2.3869	2.4475	3.2234	2.4815	2.1605	2.1503	2.1552	2.1563
C2	1.5176		2.5408	2.1464	2.1293	1.4237	3.0941	1.9577	2.6341	1.0988	1.1002	2.7361	3.4712
C3	1.5268	2.5408		2.1473	2.1597	2.9125	1.4058	3.7394	1.9110	3.4887	2.7916	1.1046	1.0944
H4	1.0949	2.1464	2.1473		1.7663	2.6476	2.6426	3.5535	2.6896	2.4833	3.0554	3.0558	2.5255
H5	1.0960	2.1293	2.1597	1.7663		3.3238	3.3686	4.0514	3.5249	2.4489	2.4602	2.5277	2.4245
O6	2.3869	1.4237	2.9125	2.6476	3.3238		2.7702	0.9606	1.9551	2.0811	2.0818	3.2148	3.9413
O7	2.4475	3.0941	1.4058	2.6426	3.3686	2.7702		3.5800	0.9666	4.0727	3.5080	2.0836	2.0154
H8	3.2234	1.9577	3.7394	3.5535	4.0514	0.9606	3.5800		2.6964	2.3779	2.2842	3.8467	4.8044
H9	2.4815	2.6341	1.9110	2.6896	3.5249	1.9551	0.9666	2.6964		3.6004	3.0964	2.4121	2.7924
H10	2.1605	1.0988	3.4887	2.4833	2.4489	2.0811	4.0727	2.3779	3.6004		1.7750	3.7449	4.2958
H11	2.1503	1.1002	2.7916	3.0554	2.4602	2.0818	3.5080	2.2842	3.0964	1.7750		2.5306	3.7320
H12	2.1552	2.7361	1.1046	3.0558	2.5277	3.2148	2.0836	3.8467	2.4121	3.7449	2.5306		1.7635
H13	2.1563	3.4712	1.0944	2.5255	2.4245	3.9413	2.0154	4.8044	2.7924	4.2958	3.7320	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.444	C1	C2	H10	110.311
C1	C2	H11	109.419	C1	C3	O7	113.076
C1	C3	H12	108.915	C1	C3	H13	109.591
C2	C1	C3	113.142	C2	C1	H4	109.427
C2	C1	H5	108.032	C2	O6	H8	108.834
C3	C1	H4	108.859	C3	C1	H5	109.772
C3	O7	H9	105.827	H4	C1	H5	107.453
O6	C2	H10	110.523	O6	C2	H11	110.490
O7	C3	H12	111.632	O7	C3	H13	106.763
H10	C2	H11	107.650	H12	C3	H13	106.636

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	-0.296
2	C	-0.004
3	C	0.026
4	H	0.154
5	H	0.128
6	O	-0.563
7	O	-0.569
8	H	0.331
9	H	0.337
10	H	0.121
11	H	0.116
12	H	0.092
13	H	0.127

	x	y	z	Total
	3.079	1.293	1.244	3.564
CHELPG
AIM
ESP

	x	y	z
x	6.467	-0.191	0.124
y	-0.191	6.085	0.033
z	0.124	0.033	5.290

<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)