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	hartrees
Energy at 0K	-266.481740
Energy at 298.15K	-266.492110
Nuclear repulsion energy	195.419511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3524	26.37
2	A	3815	3455	159.59
3	A	3275	2966	36.81
4	A	3264	2956	55.85
5	A	3232	2927	62.10
6	A	3219	2915	14.31
7	A	3192	2891	44.00
8	A	3161	2862	69.41
9	A	1705	1544	3.28
10	A	1692	1533	0.42
11	A	1633	1479	7.66
12	A	1594	1444	100.55
13	A	1572	1424	30.88
14	A	1535	1390	6.68
15	A	1521	1377	1.07
16	A	1431	1296	18.20
17	A	1395	1263	4.18
18	A	1330	1205	8.47
19	A	1302	1179	91.70
20	A	1229	1113	17.63
21	A	1148	1040	99.72
22	A	1137	1029	10.83
23	A	1031	934	4.02
24	A	992	899	4.11
25	A	972	880	26.51
26	A	854	774	7.00
27	A	682	618	219.33
28	A	545	494	4.03
29	A	399	362	4.41
30	A	354	321	22.11
31	A	302	274	125.51
32	A	256	232	13.28
33	A	110	100	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.069	-0.347
C2	1.290	0.481	0.162
C3	-1.245	0.412	0.318
H4	-0.097	0.909	-1.415
H5	-0.025	2.137	-0.155
O6	1.232	-0.953	-0.060
O7	-1.445	-0.930	-0.146
H8	2.024	-1.401	0.262
H9	-0.579	-1.367	-0.160
H10	2.131	0.911	-0.369
H11	1.402	0.690	1.220
H12	-1.126	0.447	1.399
H13	-2.140	0.963	0.067

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5281	1.5372	1.0825	1.0847	2.3985	2.4599	3.2666	2.5050	2.1625	2.1539	2.1562	2.1573
C2	1.5281		2.5410	2.1434	2.1377	1.4528	3.0928	2.0226	2.6479	1.0836	1.0847	2.7146	3.4648
C3	1.5372	2.5410		2.1385	2.1653	2.8534	1.4341	3.7386	1.9588	3.4817	2.8106	1.0878	1.0803
H4	1.0825	2.1434	2.1385		1.7607	2.6592	2.6097	3.5560	2.6437	2.4615	3.0402	3.0325	2.5250
H5	1.0847	2.1377	2.1653	1.7607		3.3370	3.3794	4.1091	3.5470	2.4891	2.4537	2.5468	2.4292
O6	2.3985	1.4528	2.8534	2.6592	3.3370		2.6778	0.9650	1.8598	2.0932	2.0903	3.1058	3.8800
O7	2.4599	3.0928	1.4341	2.6097	3.3794	2.6778		3.5242	0.9699	4.0283	3.5494	2.0939	2.0277
H8	3.2666	2.0226	3.7386	3.5560	4.1091	0.9650	3.5242		2.6369	2.3988	2.3831	3.8248	4.7919
H9	2.5050	2.6479	1.9588	2.6437	3.5470	1.8598	0.9699	2.6369		3.5465	3.1719	2.4530	2.8134
H10	2.1625	1.0836	3.4817	2.4615	2.4891	2.0932	4.0283	2.3988	3.5465		1.7624	3.7352	4.2936
H11	2.1539	1.0847	2.8106	3.0402	2.4537	2.0903	3.5494	2.3831	3.1719	1.7624		2.5462	3.7350
H12	2.1562	2.7146	1.0878	3.0325	2.5468	3.1058	2.0939	3.8248	2.4530	3.7352	2.5462		1.7518
H13	2.1573	3.4648	1.0803	2.5250	2.4292	3.8800	2.0277	4.7919	2.8134	4.2936	3.7350	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.124	C1	C2	H10	110.632
C1	C2	H11	109.881	C1	C3	O7	111.714
C1	C3	H12	109.255	C1	C3	H13	109.779
C2	C1	C3	111.981	C2	C1	H4	109.190
C2	C1	H5	108.609	C2	O6	H8	111.976
C3	C1	H4	108.180	C3	C1	H5	110.153
C3	O7	H9	107.562	H4	C1	H5	108.670
O6	C2	H10	110.382	O6	C2	H11	110.078
O7	C3	H12	111.524	O7	C3	H13	106.650
H10	C2	H11	108.738	H12	C3	H13	107.807

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

using model chemistry: HF/3-21G

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	-0.504
2	C	-0.079
3	C	-0.044
4	H	0.245
5	H	0.207
6	O	-0.695
7	O	-0.715
8	H	0.393
9	H	0.413
10	H	0.203
11	H	0.195
12	H	0.169
13	H	0.213

	x	y	z	Total
	3.862	1.814	1.258	4.448
CHELPG
AIM
ESP

	x	y	z
x	5.586	-0.350	0.111
y	-0.350	5.397	0.065
z	0.111	0.065	4.478

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G

States and conformations

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