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	hartrees
Energy at 0K	-267.852936
Energy at 298.15K	-267.863239
Nuclear repulsion energy	195.033704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4043	3650	42.34
2	A	3982	3595	119.05
3	A	3281	2963	55.47
4	A	3258	2941	65.16
5	A	3233	2919	47.23
6	A	3199	2888	49.29
7	A	3185	2876	28.11
8	A	3172	2864	64.27
9	A	1690	1526	2.04
10	A	1678	1515	0.71
11	A	1633	1475	5.99
12	A	1583	1430	6.70
13	A	1568	1416	80.18
14	A	1539	1390	1.98
15	A	1513	1367	22.65
16	A	1428	1289	17.65
17	A	1385	1250	2.91
18	A	1332	1203	5.80
19	A	1295	1169	117.74
20	A	1245	1124	19.36
21	A	1178	1063	5.31
22	A	1160	1047	145.03
23	A	1029	929	4.87
24	A	1006	908	5.98
25	A	984	888	25.14
26	A	879	793	13.18
27	A	599	541	279.58
28	A	551	498	5.74
29	A	411	371	9.03
30	A	351	317	43.90
31	A	309	279	119.55
32	A	215	194	7.31
33	A	117	105	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.047	-0.343
C2	1.300	0.477	0.152
C3	-1.241	0.418	0.321
H4	-0.095	0.903	-1.414
H5	-0.014	2.118	-0.157
O6	1.266	-0.952	-0.041
O7	-1.495	-0.905	-0.151
H8	2.071	-1.398	0.193
H9	-0.693	-1.422	-0.166
H10	2.132	0.903	-0.397
H11	1.437	0.694	1.207
H12	-1.122	0.417	1.402
H13	-2.127	0.988	0.087

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5195	1.5278	1.0837	1.0867	2.3955	2.4554	3.2609	2.5664	2.1551	2.1548	2.1586	2.1533
C2	1.5195		2.5480	2.1404	2.1251	1.4430	3.1329	2.0280	2.7719	1.0836	1.0849	2.7264	3.4660
C3	1.5278	2.5480		2.1360	2.1509	2.8799	1.4270	3.7797	1.9808	3.4825	2.8342	1.0869	1.0792
H4	1.0837	2.1404	2.1360		1.7504	2.6791	2.6124	3.5453	2.7060	2.4475	3.0427	3.0366	2.5283
H5	1.0867	2.1251	2.1509	1.7504		3.3285	3.3661	4.1031	3.6049	2.4773	2.4481	2.5592	2.4089
O6	2.3955	1.4430	2.8799	2.6791	3.3285		2.7632	0.9499	2.0184	2.0784	2.0728	3.1081	3.9106
O7	2.4554	3.1329	1.4270	2.6124	3.3661	2.7632		3.6163	0.9542	4.0596	3.6047	2.0731	2.0096
H8	3.2609	2.0280	3.7797	3.5453	4.1031	0.9499	3.6163		2.7877	2.3768	2.4096	3.8671	4.8302
H9	2.5664	2.7719	1.9808	2.7060	3.6049	2.0184	0.9542	2.7877		3.6662	3.3015	2.4549	2.8158
H10	2.1551	1.0836	3.4825	2.4475	2.4773	2.0784	4.0596	2.3768	3.6662		1.7601	3.7494	4.2870
H11	2.1548	1.0849	2.8342	3.0427	2.4481	2.0728	3.6047	2.4096	3.3015	1.7601		2.5814	3.7474
H12	2.1586	2.7264	1.0869	3.0366	2.5592	3.1081	2.0731	3.8671	2.4549	3.7494	2.5814		1.7504
H13	2.1533	3.4660	1.0792	2.5283	2.4089	3.9106	2.0096	4.8302	2.8158	4.2870	3.7474	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.895	C1	C2	H10	110.650
C1	C2	H11	110.551	C1	C3	O7	112.359
C1	C3	H12	110.153	C1	C3	H13	110.186
C2	C1	C3	113.469	C2	C1	H4	109.478
C2	C1	H5	108.104	C2	O6	H8	114.304
C3	C1	H4	108.561	C3	C1	H5	109.553
C3	O7	H9	111.013	H4	C1	H5	107.511
O6	C2	H10	109.875	O6	C2	H11	109.344
O7	C3	H12	110.374	O7	C3	H13	105.778
H10	C2	H11	108.516	H12	C3	H13	107.813

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

using model chemistry: HF/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	-0.354
2	C	0.028
3	C	0.058
4	H	0.193
5	H	0.157
6	O	-0.787
7	O	-0.779
8	H	0.416
9	H	0.449
10	H	0.159
11	H	0.154
12	H	0.134
13	H	0.172

	x	y	z	Total
	3.998	2.001	1.216	4.633
CHELPG
AIM
ESP

	x	y	z
x	5.710	-0.274	0.089
y	-0.274	5.675	0.114
z	0.089	0.114	4.704

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G

States and conformations

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