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	hartrees
Energy at 0K	-268.213320
Energy at 298.15K	-268.223366
Nuclear repulsion energy	196.869248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3703	45.17
2	A	3524	3471	276.91
3	A	3036	2990	18.50
4	A	3009	2964	41.44
5	A	2983	2938	36.89
6	A	2968	2924	16.04
7	A	2922	2878	55.05
8	A	2863	2820	88.29
9	A	1451	1429	6.93
10	A	1438	1416	17.01
11	A	1421	1400	79.88
12	A	1391	1370	11.55
13	A	1377	1356	4.05
14	A	1336	1316	3.14
15	A	1309	1290	3.24
16	A	1253	1234	18.19
17	A	1233	1215	6.97
18	A	1188	1170	1.83
19	A	1157	1139	91.90
20	A	1109	1092	84.23
21	A	1091	1075	13.39
22	A	1087	1071	72.02
23	A	958	944	1.29
24	A	891	878	10.48
25	A	878	865	2.34
26	A	832	819	8.94
27	A	631	622	135.07
28	A	495	487	2.85
29	A	388	382	4.07
30	A	339	334	16.99
31	A	292	287	87.81
32	A	244	240	2.40
33	A	104	102	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.047	-0.341
C2	1.243	0.484	0.192
C3	-1.260	0.385	0.276
H4	-0.080	0.917	-1.440
H5	-0.063	2.134	-0.136
O6	1.272	-0.907	-0.111
O7	-1.400	-0.955	-0.116
H8	2.019	-1.336	0.343
H9	-0.490	-1.336	-0.098
H10	2.116	0.996	-0.262
H11	1.283	0.638	1.292
H12	-1.192	0.478	1.387
H13	-2.182	0.912	-0.032

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5049	1.5142	1.1068	1.1064	2.3689	2.4279	3.2273	2.4369	2.1649	2.1454	2.1502	2.1619
C2	1.5049		2.5067	2.1454	2.1297	1.4246	3.0257	1.9845	2.5303	1.1090	1.1113	2.7126	3.4587
C3	1.5142	2.5067		2.1490	2.1597	2.8685	1.4029	3.7038	1.9222	3.4731	2.7505	1.1174	1.1053
H4	1.1068	2.1454	2.1490		1.7841	2.6312	2.6459	3.5586	2.6546	2.4940	3.0660	3.0691	2.5295
H5	1.1064	2.1297	2.1597	1.7841		3.3217	3.3668	4.0751	3.4972	2.4619	2.4674	2.5172	2.4486
O6	2.3689	1.4246	2.8685	2.6312	3.3217		2.6723	0.9740	1.8130	2.0876	2.0875	3.1991	3.9041
O7	2.4279	3.0257	1.4029	2.6459	3.3668	2.6723		3.4710	0.9872	4.0242	3.4237	2.0874	2.0258
H8	3.2273	1.9845	3.7038	3.5586	4.0751	0.9740	3.4710		2.5474	2.4108	2.3108	3.8333	4.7792
H9	2.4369	2.5303	1.9222	2.6546	3.4972	1.8130	0.9872	2.5474		3.5011	2.9957	2.4478	2.8146
H10	2.1649	1.1090	3.4731	2.4940	2.4619	2.0876	4.0242	2.4108	3.5011		1.7990	3.7325	4.3051
H11	2.1454	1.1113	2.7505	3.0660	2.4674	2.0875	3.4237	2.3108	2.9957	1.7990		2.4822	3.7192
H12	2.1502	2.7126	1.1174	3.0691	2.5172	3.1991	2.0874	3.8333	2.4478	3.7325	2.4822		1.7832
H13	2.1619	3.4587	1.1053	2.5295	2.4486	3.9041	2.0258	4.7792	2.8146	4.3051	3.7192	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.892	C1	C2	H10	110.924
C1	C2	H11	109.256	C1	C3	O7	112.609
C1	C3	H12	108.644	C1	C3	H13	110.257
C2	C1	C3	112.251	C2	C1	H4	109.520
C2	C1	H5	108.323	C2	O6	H8	110.245
C3	C1	H4	109.160	C3	C1	H5	110.028
C3	O7	H9	105.755	H4	C1	H5	107.439
O6	C2	H10	110.343	O6	C2	H11	110.191
O7	C3	H12	111.332	O7	C3	H13	107.139
H10	C2	H11	108.234	H12	C3	H13	106.692

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

using model chemistry: LSDA/6-31+G**

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	-0.395
2	C	-0.192
3	C	-0.180
4	H	0.212
5	H	0.186
6	O	-0.571
7	O	-0.490
8	H	0.381
9	H	0.391
10	H	0.171
11	H	0.170
12	H	0.146
13	H	0.171

	x	y	z	Total
	3.301	1.637	1.273	3.898
CHELPG
AIM
ESP

	x	y	z
x	7.724	-0.036	0.025
y	-0.036	7.320	0.064
z	0.025	0.064	6.682

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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