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	hartrees
Energy at 0K	-269.573679
Energy at 298.15K	-269.583621
Nuclear repulsion energy	195.071395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3717	35.07
2	A	3769	3624	131.48
3	A	3083	2965	32.35
4	A	3068	2950	48.82
5	A	3039	2922	39.83
6	A	3022	2906	25.92
7	A	2988	2873	58.35
8	A	2950	2836	71.32
9	A	1517	1459	2.49
10	A	1505	1447	2.27
11	A	1459	1403	55.38
12	A	1450	1394	31.09
13	A	1444	1389	2.84
14	A	1387	1334	1.66
15	A	1373	1320	1.40
16	A	1304	1254	23.25
17	A	1281	1231	4.98
18	A	1227	1180	6.38
19	A	1198	1152	52.02
20	A	1132	1089	23.46
21	A	1106	1063	80.43
22	A	1090	1048	72.42
23	A	967	930	2.40
24	A	912	877	0.47
25	A	910	875	15.59
26	A	822	790	7.29
27	A	529	509	119.08
28	A	497	477	8.73
29	A	384	369	5.29
30	A	328	315	12.54
31	A	271	261	74.29
32	A	189	182	3.11
33	A	104	100	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	1.031	-0.346
C2	1.270	0.477	0.187
C3	-1.270	0.399	0.285
H4	-0.076	0.891	-1.430
H5	-0.044	2.109	-0.157
O6	1.329	-0.920	-0.102
O7	-1.484	-0.935	-0.121
H8	2.101	-1.296	0.325
H9	-0.626	-1.375	-0.082
H10	2.119	0.995	-0.275
H11	1.325	0.642	1.271
H12	-1.193	0.472	1.382
H13	-2.160	0.959	-0.009

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5152	1.5238	1.0936	1.0946	2.3931	2.4529	3.2296	2.4911	2.1556	2.1488	2.1540	2.1532
C2	1.5152		2.5432	2.1448	2.1238	1.4282	3.1107	1.9632	2.6640	1.0965	1.0978	2.7379	3.4702
C3	1.5238	2.5432		2.1468	2.1495	2.9399	1.4112	3.7733	1.9224	3.4861	2.7863	1.1019	1.0925
H4	1.0936	2.1448	2.1468		1.7623	2.6490	2.6519	3.5503	2.6932	2.4825	3.0532	3.0546	2.5239
H5	1.0946	2.1238	2.1495	1.7623		3.3264	3.3678	4.0536	3.5327	2.4363	2.4632	2.5233	2.4129
O6	2.3931	1.4282	2.9399	2.6490	3.3264		2.8128	0.9593	2.0068	2.0790	2.0800	3.2405	3.9644
O7	2.4529	3.1107	1.4112	2.6519	3.3678	2.8128		3.6304	0.9647	4.0904	3.5092	2.0792	2.0150
H8	3.2296	1.9632	3.7733	3.5503	4.0536	0.9593	3.6304		2.7580	2.3688	2.2923	3.8852	4.8332
H9	2.4911	2.6640	1.9224	2.6932	3.5327	2.0068	0.9647	2.7580		3.6313	3.1148	2.4237	2.7943
H10	2.1556	1.0965	3.4861	2.4825	2.4363	2.0790	4.0904	2.3688	3.6313		1.7739	3.7403	4.2880
H11	2.1488	1.0978	2.7863	3.0532	2.4632	2.0800	3.5092	2.2923	3.1148	1.7739		2.5261	3.7265
H12	2.1540	2.7379	1.1019	3.0546	2.5233	3.2405	2.0792	3.8852	2.4237	3.7403	2.5261		1.7627
H13	2.1532	3.4702	1.0925	2.5239	2.4129	3.9644	2.0150	4.8332	2.7943	4.2880	3.7265	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.754	C1	C2	H10	110.226
C1	C2	H11	109.608	C1	C3	O7	113.325
C1	C3	H12	109.185	C1	C3	H13	109.671
C2	C1	C3	113.619	C2	C1	H4	109.536
C2	C1	H5	107.842	C2	O6	H8	109.046
C3	C1	H4	109.101	C3	C1	H5	109.260
C3	O7	H9	106.498	H4	C1	H5	107.288
O6	C2	H10	110.181	O6	C2	H11	110.177
O7	C3	H12	111.059	O7	C3	H13	106.487
H10	C2	H11	107.890	H12	C3	H13	106.884

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

using model chemistry: B3PW91/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	-0.191
2	C	0.028
3	C	0.060
4	H	0.095
5	H	0.080
6	O	-0.344
7	O	-0.367
8	H	0.198
9	H	0.208
10	H	0.068
11	H	0.058
12	H	0.032
13	H	0.075

	x	y	z	Total
	2.893	1.366	1.146	3.398
CHELPG
AIM
ESP

	x	y	z
x	7.399	-0.124	0.081
y	-0.124	6.926	0.018
z	0.081	0.018	6.095

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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