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	hartrees
Energy at 0K	-268.193240
Energy at 298.15K	-268.203364
Nuclear repulsion energy	197.457647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3686	31.91
2	A	3504	3438	269.85
3	A	3046	2989	17.32
4	A	2998	2942	45.24
5	A	2986	2930	24.94
6	A	2957	2902	42.24
7	A	2912	2858	53.62
8	A	2833	2780	94.15
9	A	1474	1447	49.01
10	A	1461	1433	44.94
11	A	1450	1423	25.96
12	A	1403	1377	10.01
13	A	1388	1362	4.33
14	A	1352	1327	7.80
15	A	1320	1296	2.07
16	A	1262	1238	24.62
17	A	1245	1222	3.60
18	A	1198	1176	3.77
19	A	1173	1151	85.06
20	A	1126	1104	82.70
21	A	1101	1081	14.24
22	A	1093	1073	47.86
23	A	969	951	0.42
24	A	899	882	10.87
25	A	884	868	1.57
26	A	839	823	7.37
27	A	653	640	136.98
28	A	495	486	2.74
29	A	392	384	2.31
30	A	345	339	9.41
31	A	291	286	77.48
32	A	265	260	2.87
33	A	112	109	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	1.048	-0.342
C2	1.232	0.485	0.199
C3	-1.265	0.373	0.270
H4	-0.083	0.907	-1.439
H5	-0.073	2.136	-0.145
O6	1.276	-0.897	-0.126
O7	-1.377	-0.964	-0.111
H8	1.979	-1.323	0.395
H9	-0.452	-1.309	-0.080
H10	2.108	1.017	-0.228
H11	1.253	0.632	1.301
H12	-1.204	0.497	1.382
H13	-2.189	0.894	-0.045

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5047	1.5150	1.1058	1.1055	2.3664	2.4189	3.2094	2.4045	2.1659	2.1405	2.1440	2.1603
C2	1.5047		2.5001	2.1417	2.1318	1.4204	3.0004	1.9662	2.4762	1.1102	1.1123	2.7077	3.4536
C3	1.5150	2.5001		2.1455	2.1681	2.8680	1.3951	3.6626	1.9007	3.4697	2.7326	1.1202	1.1065
H4	1.1058	2.1417	2.1455		1.7838	2.6120	2.6342	3.5476	2.6253	2.5056	3.0601	3.0628	2.5255
H5	1.1055	2.1318	2.1681	1.7838		3.3190	3.3632	4.0575	3.4660	2.4521	2.4716	2.5094	2.4557
O6	2.3664	1.4204	2.8680	2.6120	3.3190		2.6539	0.9734	1.7770	2.0897	2.0919	3.2197	3.9010
O7	2.4189	3.0004	1.3951	2.6342	3.3632	2.6539		3.4130	0.9877	4.0107	3.3851	2.0964	2.0285
H8	3.2094	1.9662	3.6626	3.5476	4.0575	0.9734	3.4130		2.4771	2.4250	2.2742	3.7969	4.7412
H9	2.4045	2.4762	1.9007	2.6253	3.4660	1.7770	0.9877	2.4771		3.4622	2.9296	2.4423	2.8053
H10	2.1659	1.1102	3.4697	2.5056	2.4521	2.0897	4.0107	2.4250	3.4622		1.7934	3.7186	4.3025
H11	2.1405	1.1123	2.7326	3.0601	2.4716	2.0919	3.3851	2.2742	2.9296	1.7934		2.4614	3.7046
H12	2.1440	2.7077	1.1202	3.0628	2.5094	3.2197	2.0964	3.7969	2.4423	3.7186	2.4614		1.7789
H13	2.1603	3.4536	1.1065	2.5255	2.4557	3.9010	2.0285	4.7412	2.8053	4.3025	3.7046	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.959	C1	C2	H10	110.940
C1	C2	H11	108.827	C1	C3	O7	112.379
C1	C3	H12	107.957	C1	C3	H13	110.011
C2	C1	C3	111.772	C2	C1	H4	109.296
C2	C1	H5	108.546	C2	O6	H8	109.016
C3	C1	H4	108.893	C3	C1	H5	110.688
C3	O7	H9	104.515	H4	C1	H5	107.545
O6	C2	H10	110.736	O6	C2	H11	110.788
O7	C3	H12	112.448	O7	C3	H13	107.807
H10	C2	H11	107.589	H12	C3	H13	106.046

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	-0.299
2	C	-0.059
3	C	-0.026
4	H	0.156
5	H	0.132
6	O	-0.515
7	O	-0.522
8	H	0.340
9	H	0.326
10	H	0.128
11	H	0.122
12	H	0.087
13	H	0.128

	x	y	z	Total
	3.153	1.175	1.242	3.587
CHELPG
AIM
ESP

	x	y	z
x	6.824	-0.182	0.147
y	-0.182	6.331	0.028
z	0.147	0.028	5.560

<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)