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	hartrees
Energy at 0K	-269.410170
Energy at 298.15K	-269.403103
HF Energy	-269.588811
Nuclear repulsion energy	194.622425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3701	25.16
2	A	3751	3620	126.93
3	A	3081	2974	33.50
4	A	3058	2951	54.93
5	A	3034	2928	31.40
6	A	3011	2905	42.21
7	A	2978	2874	57.99
8	A	2932	2830	72.19
9	A	1523	1470	2.79
10	A	1511	1458	1.78
11	A	1474	1422	84.19
12	A	1460	1408	14.55
13	A	1453	1402	2.55
14	A	1396	1347	1.81
15	A	1378	1329	0.22
16	A	1306	1260	27.72
17	A	1282	1237	3.00
18	A	1229	1186	10.94
19	A	1201	1159	42.82
20	A	1135	1096	24.41
21	A	1101	1063	87.54
22	A	1081	1043	47.66
23	A	962	928	1.58
24	A	912	880	7.85
25	A	910	878	9.65
26	A	819	790	6.65
27	A	539	520	127.03
28	A	502	484	3.32
29	A	386	372	3.92
30	A	332	320	11.85
31	A	277	267	64.00
32	A	209	202	3.05
33	A	108	104	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	1.041	-0.347
C2	1.274	0.477	0.192
C3	-1.276	0.398	0.283
H4	-0.072	0.899	-1.434
H5	-0.043	2.121	-0.154
O6	1.325	-0.921	-0.111
O7	-1.476	-0.941	-0.120
H8	2.077	-1.310	0.345
H9	-0.613	-1.371	-0.061
H10	2.131	0.997	-0.260
H11	1.324	0.635	1.281
H12	-1.205	0.484	1.383
H13	-2.172	0.952	-0.020

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5245	1.5335	1.0962	1.0971	2.3994	2.4613	3.2353	2.4972	2.1684	2.1593	2.1619	2.1640
C2	1.5245		2.5535	2.1529	2.1355	1.4313	3.1101	1.9644	2.6533	1.1000	1.1012	2.7506	3.4856
C3	1.5335	2.5535		2.1560	2.1634	2.9437	1.4128	3.7640	1.9208	3.5022	2.7952	1.1058	1.0960
H4	1.0962	2.1529	2.1560		1.7693	2.6488	2.6619	3.5586	2.7081	2.4982	3.0639	3.0645	2.5326
H5	1.0971	2.1355	2.1634	1.7693		3.3362	3.3811	4.0640	3.5398	2.4500	2.4774	2.5286	2.4324
O6	2.3994	1.4313	2.9437	2.6488	3.3362		2.8017	0.9615	1.9905	2.0860	2.0879	3.2575	3.9690
O7	2.4613	3.1101	1.4128	2.6619	3.3811	2.8017		3.6026	0.9664	4.0975	3.5052	2.0889	2.0201
H8	3.2353	1.9644	3.7640	3.5586	4.0640	0.9615	3.6026		2.7212	2.3855	2.2858	3.8819	4.8279
H9	2.4972	2.6533	1.9208	2.7081	3.5398	1.9905	0.9664	2.7212		3.6303	3.0944	2.4244	2.7989
H10	2.1684	1.1000	3.5022	2.4982	2.4500	2.0860	4.0975	2.3855	3.6303		1.7771	3.7543	4.3104
H11	2.1593	1.1012	2.7952	3.0639	2.4774	2.0879	3.5052	2.2858	3.0944	1.7771		2.5356	3.7435
H12	2.1619	2.7506	1.1058	3.0645	2.5286	3.2575	2.0889	3.8819	2.4244	3.7543	2.5356		1.7668
H13	2.1640	3.4856	1.0960	2.5326	2.4324	3.9690	2.0201	4.8279	2.7989	4.3104	3.7435	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.260	C1	C2	H10	109.969
C1	C2	H11	109.292	C1	C3	O7	113.056
C1	C3	H12	108.866	C1	C3	H13	109.573
C2	C1	C3	112.947	C2	C1	H4	109.380
C2	C1	H5	108.280	C2	O6	H8	109.436
C3	C1	H4	108.570	C3	C1	H5	109.920
C3	O7	H9	106.307	H4	C1	H5	107.607
O6	C2	H10	110.976	O6	C2	H11	110.767
O7	C3	H12	111.576	O7	C3	H13	106.743
H10	C2	H11	107.568	H12	C3	H13	106.813

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

using model chemistry: G4

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	-0.204
2	C	-0.072
3	C	-0.034
4	H	0.116
5	H	0.097
6	O	-0.416
7	O	-0.428
8	H	0.294
9	H	0.288
10	H	0.095
11	H	0.093
12	H	0.071
13	H	0.100

	x	y	z	Total
	2.830	1.204	1.149	3.283
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G4

States and conformations

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