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	hartrees
Energy at 0K	-268.081445
Energy at 298.15K	-268.091614
Nuclear repulsion energy	195.367519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4172	3798	66.46
2	A	4139	3768	119.30
3	A	3213	2925	61.36
4	A	3205	2918	66.24
5	A	3173	2888	77.53
6	A	3157	2874	14.90
7	A	3136	2855	60.97
8	A	3115	2836	56.95
9	A	1651	1503	1.94
10	A	1638	1491	1.52
11	A	1592	1450	11.88
12	A	1580	1438	11.34
13	A	1569	1429	63.69
14	A	1512	1377	5.76
15	A	1492	1358	7.52
16	A	1417	1290	27.17
17	A	1384	1260	9.70
18	A	1326	1207	5.07
19	A	1294	1178	105.92
20	A	1232	1121	27.32
21	A	1199	1092	89.21
22	A	1184	1078	58.99
23	A	1035	942	3.54
24	A	991	902	9.47
25	A	981	893	9.20
26	A	864	787	7.13
27	A	541	493	8.54
28	A	488	445	140.31
29	A	411	375	9.03
30	A	346	315	25.57
31	A	288	263	80.73
32	A	188	171	3.16
33	A	112	102	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.016	-0.345
C2	1.292	0.463	0.167
C3	-1.259	0.400	0.304
H4	-0.085	0.880	-1.419
H5	-0.027	2.085	-0.153
O6	1.340	-0.926	-0.070
O7	-1.536	-0.896	-0.139
H8	2.148	-1.287	0.245
H9	-0.747	-1.410	-0.106
H10	2.119	0.956	-0.336
H11	1.385	0.660	1.232
H12	-1.150	0.419	1.388
H13	-2.128	0.996	0.060

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5176	1.5248	1.0846	1.0862	2.3896	2.4459	3.2212	2.5428	2.1443	2.1451	2.1514	2.1423
C2	1.5176		2.5559	2.1416	2.1152	1.4097	3.1527	1.9500	2.7828	1.0856	1.0871	2.7314	3.4636
C3	1.5248	2.5559		2.1403	2.1371	2.9415	1.3974	3.8024	1.9251	3.4825	2.8140	1.0895	1.0819
H4	1.0846	2.1416	2.1403		1.7497	2.6668	2.6267	3.5287	2.7216	2.4563	3.0394	3.0383	2.5255
H5	1.0862	2.1152	2.1371	1.7497		3.3078	3.3414	4.0328	3.5690	2.4317	2.4376	2.5326	2.3765
O6	2.3896	1.4097	2.9415	2.6668	3.3078		2.8768	0.9394	2.1432	2.0536	2.0521	3.1835	3.9672
O7	2.4459	3.1527	1.3974	2.6267	3.3414	2.8768		3.7242	0.9416	4.1016	3.5820	2.0515	1.9925
H8	3.2212	1.9500	3.8024	3.5287	4.0328	0.9394	3.7242		2.9192	2.3175	2.3128	3.8854	4.8512
H9	2.5428	2.7828	1.9251	2.7216	3.5690	2.1432	0.9416	2.9192		3.7235	3.2592	2.3957	2.7789
H10	2.1443	1.0856	3.4825	2.4563	2.4317	2.0536	4.1016	2.3175	3.7235		1.7565	3.7348	4.2656
H11	2.1451	1.0871	2.8140	3.0394	2.4376	2.0521	3.5820	2.3128	3.2592	1.7565		2.5515	3.7188
H12	2.1514	2.7314	1.0895	3.0383	2.5326	3.1835	2.0515	3.8854	2.3957	3.7348	2.5515		1.7476
H13	2.1423	3.4636	1.0819	2.5255	2.3765	3.9672	1.9925	4.8512	2.7789	4.2656	3.7188	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	109.378	C1	C2	H10	109.807
C1	C2	H11	109.781	C1	C3	O7	113.583
C1	C3	H12	109.636	C1	C3	H13	109.360
C2	C1	C3	114.303	C2	C1	H4	109.649
C2	C1	H5	107.494	C2	O6	H8	110.622
C3	C1	H4	109.047	C3	C1	H5	108.705
C3	O7	H9	109.233	H4	C1	H5	107.413
O6	C2	H10	110.095	O6	C2	H11	109.872
O7	C3	H12	110.560	O7	C3	H13	106.266
H10	C2	H11	107.890	H12	C3	H13	107.188

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.558
2	C	-0.190
3	C	-0.159
4	H	0.298
5	H	0.282
6	O	-0.493
7	O	-0.644
8	H	0.086
9	H	0.215
10	H	0.307
11	H	0.284
12	H	0.237
13	H	0.335

	x	y	z	Total
	3.038	1.509	1.115	3.571
CHELPG
AIM
ESP

	x	y	z
x	7.085	-0.093	0.025
y	-0.093	6.819	0.048
z	0.025	0.048	6.071

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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