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	hartrees
Energy at 0K	-265.897810
Energy at 298.15K	-265.907854
Nuclear repulsion energy	191.067331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3260	31.77
2	A	3339	3089	3.50
3	A	3250	3007	10.85
4	A	3234	2992	147.05
5	A	3226	2985	59.73
6	A	3204	2965	193.57
7	A	3142	2907	25.28
8	A	3036	2809	76.41
9	A	1728	1598	55.51
10	A	1634	1512	3.02
11	A	1613	1493	2.89
12	A	1599	1479	1.04
13	A	1506	1394	1.88
14	A	1435	1327	11.00
15	A	1412	1306	3.99
16	A	1379	1275	16.32
17	A	1309	1212	2.01
18	A	1239	1146	7.36
19	A	1216	1125	0.72
20	A	1128	1043	5.59
21	A	1097	1015	30.45
22	A	1072	992	4.09
23	A	980	906	5.82
24	A	923	854	1.94
25	A	901	833	12.82
26	A	881	815	60.11
27	A	842	779	9.81
28	A	526	487	9.37
29	A	435	402	10.46
30	A	391	361	9.02
31	A	346	320	15.15
32	A	278	257	2.32
33	A	135	124	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.150	-0.342
C2	1.275	0.498	0.221
C3	-1.309	0.395	0.262
H4	-0.045	1.070	-1.450
H5	-0.055	2.229	-0.069
O6	1.244	-0.960	-0.176
O7	-1.358	-1.033	-0.104
H8	1.813	-1.406	0.573
H9	-0.313	-1.247	-0.073
H10	2.193	0.989	-0.200
H11	1.304	0.605	1.336
H12	-1.284	0.561	1.382
H13	-2.245	0.886	-0.111

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5743	1.5942	1.1116	1.1128	2.4767	2.5599	3.2882	2.4277	2.2451	2.2193	2.2046	2.2302
C2	1.5743		2.5869	2.2057	2.2026	1.5113	3.0626	2.0091	2.3778	1.1229	1.1205	2.8107	3.5568
C3	1.5942	2.5869		2.2334	2.2467	2.9231	1.4744	3.6177	1.9496	3.5821	2.8331	1.1324	1.1207
H4	1.1116	2.2057	2.2334		1.8033	2.7213	2.8212	3.6982	2.7091	2.5645	3.1308	3.1331	2.5818
H5	1.1128	2.2026	2.2467	1.8033		3.4450	3.5125	4.1369	3.4858	2.5705	2.5416	2.5292	2.5688
O6	2.4767	1.5113	2.9231	2.7213	3.4450		2.6031	1.0412	1.5862	2.1680	2.1771	3.3362	3.9473
O7	2.5599	3.0626	1.4744	2.8212	3.5125	2.6031		3.2633	1.0667	4.0867	3.4406	2.1803	2.1143
H8	3.2882	2.0091	3.6177	3.6982	4.1369	1.0412	3.2633		2.2276	2.5451	2.2101	3.7570	4.7103
H9	2.4277	2.3778	1.9496	2.7091	3.4858	1.5862	1.0667	2.2276		3.3609	2.8338	2.5160	2.8783
H10	2.2451	1.1229	3.5821	2.5645	2.5705	2.1680	4.0867	2.5451	3.3609		1.8164	3.8436	4.4395
H11	2.2193	1.1205	2.8331	3.1308	2.5416	2.1771	3.4406	2.2101	2.8338	1.8164		2.5885	3.8427
H12	2.2046	2.8107	1.1324	3.1331	2.5292	3.3362	2.1803	3.7570	2.5160	3.8436	2.5885		1.8052
H13	2.2302	3.5568	1.1207	2.5818	2.5688	3.9473	2.1143	4.7103	2.8783	4.4395	3.8427	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.751	C1	C2	H10	111.597
C1	C2	H11	109.738	C1	C3	O7	113.009
C1	C3	H12	106.682	C1	C3	H13	109.220
C2	C1	C3	109.460	C2	C1	H4	109.208
C2	C1	H5	108.899	C2	O6	H8	102.261
C3	C1	H4	109.975	C3	C1	H5	110.936
C3	O7	H9	98.944	H4	C1	H5	108.329
O6	C2	H10	109.897	O6	C2	H11	110.755
O7	C3	H12	112.861	O7	C3	H13	108.346
H10	C2	H11	108.122	H12	C3	H13	106.486

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

using model chemistry: BLYP/STO-3G

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	-0.142
2	C	-0.055
3	C	-0.057
4	H	0.077
5	H	0.072
6	O	-0.202
7	O	-0.272
8	H	0.184
9	H	0.156
10	H	0.072
11	H	0.070
12	H	0.038
13	H	0.060

	x	y	z	Total
	2.898	1.042	1.301	3.343
CHELPG
AIM
ESP

	x	y	z
x	4.021	-0.340	0.254
y	-0.340	3.947	-0.059
z	0.254	-0.059	2.790

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/STO-3G

States and conformations

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