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	hartrees
Energy at 0K	-269.452409
Energy at 298.15K	-269.462433
Nuclear repulsion energy	195.612289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3707	26.87
2	A	3828	3655	119.28
3	A	3124	2983	28.85
4	A	3099	2959	53.41
5	A	3069	2931	30.89
6	A	3047	2910	46.30
7	A	3005	2870	60.86
8	A	2965	2831	80.27
9	A	1532	1463	3.09
10	A	1519	1450	1.32
11	A	1473	1406	67.35
12	A	1465	1399	33.86
13	A	1453	1387	9.77
14	A	1403	1340	1.74
15	A	1377	1315	0.13
16	A	1310	1251	27.89
17	A	1286	1228	4.50
18	A	1232	1176	8.88
19	A	1204	1150	70.19
20	A	1137	1085	27.81
21	A	1128	1077	90.05
22	A	1112	1062	49.92
23	A	982	938	1.57
24	A	917	876	5.78
25	A	914	872	7.16
26	A	834	796	7.12
27	A	544	520	159.94
28	A	496	474	4.03
29	A	387	370	4.42
30	A	330	315	19.75
31	A	280	267	68.42
32	A	239	229	3.97
33	A	103	99	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.036	-0.345
C2	1.281	0.466	0.173
C3	-1.252	0.400	0.301
H4	-0.084	0.891	-1.428
H5	-0.023	2.115	-0.157
O6	1.294	-0.932	-0.092
O7	-1.486	-0.915	-0.137
H8	2.057	-1.323	0.342
H9	-0.633	-1.366	-0.081
H10	2.133	0.960	-0.313
H11	1.357	0.655	1.254
H12	-1.145	0.452	1.399
H13	-2.144	0.979	0.045

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5156	1.5255	1.0944	1.0955	2.3824	2.4464	3.2205	2.4922	2.1599	2.1475	2.1537	2.1553
C2	1.5156		2.5366	2.1458	2.1272	1.4234	3.1082	1.9578	2.6621	1.0985	1.1000	2.7184	3.4651
C3	1.5255	2.5366		2.1443	2.1593	2.8999	1.4059	3.7309	1.9101	3.4858	2.7891	1.1043	1.0940
H4	1.0944	2.1458	2.1443		1.7658	2.6470	2.6265	3.5524	2.6862	2.4825	3.0536	3.0521	2.5346
H5	1.0955	2.1272	2.1593	1.7658		3.3199	3.3652	4.0488	3.5354	2.4506	2.4547	2.5392	2.4149
O6	2.3824	1.4234	2.8999	2.6470	3.3199		2.7805	0.9615	1.9755	2.0820	2.0817	3.1763	3.9356
O7	2.4464	3.1082	1.4059	2.6265	3.3652	2.7805		3.5991	0.9667	4.0804	3.5333	2.0846	2.0132
H8	3.2205	1.9578	3.7309	3.5524	4.0488	0.9615	3.5991		2.7241	2.3764	2.2871	3.8109	4.7997
H9	2.4922	2.6621	1.9101	2.6862	3.5354	1.9755	0.9667	2.7241		3.6224	3.1349	2.3997	2.7926
H10	2.1599	1.0985	3.4858	2.4825	2.4506	2.0820	4.0804	2.3764	3.6224		1.7748	3.7335	4.2923
H11	2.1475	1.1000	2.7891	3.0536	2.4547	2.0817	3.5333	2.2871	3.1349	1.7748		2.5149	3.7181
H12	2.1537	2.7184	1.1043	3.0521	2.5392	3.1763	2.0846	3.8109	2.3997	3.7335	2.5149		1.7633
H13	2.1553	3.4651	1.0940	2.5346	2.4149	3.9356	2.0132	4.7997	2.7926	4.2923	3.7181	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.274	C1	C2	H10	110.410
C1	C2	H11	109.350	C1	C3	O7	113.078
C1	C3	H12	108.903	C1	C3	H13	109.629
C2	C1	C3	113.046	C2	C1	H4	109.538
C2	C1	H5	108.029	C2	O6	H8	108.806
C3	C1	H4	108.745	C3	C1	H5	109.856
C3	O7	H9	105.745	H4	C1	H5	107.478
O6	C2	H10	110.630	O6	C2	H11	110.513
O7	C3	H12	111.725	O7	C3	H13	106.618
H10	C2	H11	107.663	H12	C3	H13	106.659

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

using model chemistry: B1B95/6-31G**

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	-0.272
2	C	0.015
3	C	0.041
4	H	0.144
5	H	0.117
6	O	-0.555
7	O	-0.559
8	H	0.326
9	H	0.331
10	H	0.109
11	H	0.105
12	H	0.083
13	H	0.117

	x	y	z	Total
	3.067	1.213	1.220	3.516
CHELPG
AIM
ESP

	x	y	z
x	6.509	-0.193	0.126
y	-0.193	6.123	0.031
z	0.126	0.031	5.310

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G**

States and conformations

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