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	hartrees
Energy at 0K	-268.094769
Energy at 298.15K	-268.104995
Nuclear repulsion energy	196.562510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3528	12.15
2	A	3267	3201	228.68
3	A	3052	2990	23.13
4	A	3030	2969	56.78
5	A	2998	2937	51.13
6	A	2984	2924	12.00
7	A	2933	2873	48.82
8	A	2860	2802	99.23
9	A	1508	1477	64.15
10	A	1492	1462	38.69
11	A	1481	1451	31.72
12	A	1439	1410	14.39
13	A	1399	1371	4.10
14	A	1360	1332	2.47
15	A	1355	1328	7.85
16	A	1272	1246	16.69
17	A	1249	1224	2.12
18	A	1191	1167	9.29
19	A	1171	1147	56.50
20	A	1121	1098	19.46
21	A	1089	1067	9.06
22	A	1076	1054	122.41
23	A	953	933	1.53
24	A	908	889	6.97
25	A	901	882	21.10
26	A	845	828	14.16
27	A	714	700	173.25
28	A	508	498	3.98
29	A	389	382	2.13
30	A	352	345	10.80
31	A	310	304	68.39
32	A	278	273	86.15
33	A	116	114	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	1.067	-0.342
C2	1.245	0.502	0.177
C3	-1.255	0.389	0.291
H4	-0.106	0.922	-1.437
H5	-0.066	2.157	-0.148
O6	1.223	-0.925	-0.082
O7	-1.363	-0.970	-0.129
H8	2.013	-1.383	0.286
H9	-0.424	-1.331	-0.127
H10	2.115	0.975	-0.323
H11	1.323	0.692	1.270
H12	-1.171	0.480	1.403
H13	-2.189	0.899	-0.002

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5077	1.5180	1.1066	1.1072	2.3802	2.4311	3.2657	2.4356	2.1698	2.1522	2.1532	2.1693
C2	1.5077		2.5048	2.1468	2.1355	1.4511	3.0109	2.0389	2.4981	1.1086	1.1117	2.7089	3.4615
C3	1.5180	2.5048		2.1428	2.1756	2.8294	1.4261	3.7168	1.9545	3.4745	2.7740	1.1185	1.1043
H4	1.1066	2.1468	2.1428		1.7863	2.6489	2.6211	3.5738	2.6250	2.4854	3.0701	3.0652	2.5299
H5	1.1072	2.1355	2.1756	1.7863		3.3414	3.3854	4.1280	3.5060	2.4864	2.4664	2.5369	2.4724
O6	2.3802	1.4511	2.8294	2.6489	3.3414		2.5876	0.9839	1.6976	2.1122	2.1103	3.1481	3.8702
O7	2.4311	3.0109	1.4261	2.6211	3.3854	2.5876		3.4266	1.0060	3.9894	3.4552	2.1182	2.0469
H8	3.2657	2.0389	3.7168	3.5738	4.1280	0.9839	3.4266		2.4725	2.4372	2.3983	3.8541	4.7901
H9	2.4356	2.4981	1.9545	2.6250	3.5060	1.6976	1.0060	2.4725		3.4350	3.0165	2.4856	2.8461
H10	2.1698	1.1086	3.4745	2.4854	2.4864	2.1122	3.9894	2.4372	3.4350		1.8006	3.7436	4.3163
H11	2.1522	1.1117	2.7740	3.0701	2.4664	2.1103	3.4552	2.3983	3.0165	1.8006		2.5064	3.7410
H12	2.1532	2.7089	1.1185	3.0652	2.5369	3.1481	2.1182	3.8541	2.4856	3.7436	2.5064		1.7846
H13	2.1693	3.4615	1.1043	2.5299	2.4724	3.8702	2.0469	4.7901	2.8461	4.3163	3.7410	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.100	C1	C2	H10	111.146
C1	C2	H11	109.567	C1	C3	O7	111.294
C1	C3	H12	108.564	C1	C3	H13	110.646
C2	C1	C3	111.754	C2	C1	H4	109.449
C2	C1	H5	108.539	C2	O6	H8	112.296
C3	C1	H4	108.441	C3	C1	H5	110.971
C3	O7	H9	105.661	H4	C1	H5	107.592
O6	C2	H10	110.498	O6	C2	H11	110.153
O7	C3	H12	112.137	O7	C3	H13	107.299
H10	C2	H11	108.376	H12	C3	H13	106.813

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

using model chemistry: LSDA/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	-0.352
2	C	-0.116
3	C	-0.096
4	H	0.193
5	H	0.162
6	O	-0.609
7	O	-0.597
8	H	0.395
9	H	0.390
10	H	0.170
11	H	0.164
12	H	0.126
13	H	0.171

	x	y	z	Total
	3.980	1.625	1.226	4.470
CHELPG
AIM
ESP

	x	y	z
x	6.610	-0.242	0.154
y	-0.242	6.284	0.121
z	0.154	0.121	5.235

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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