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	hartrees
Energy at 0K	-269.433964
Energy at 298.15K	-269.443999
Nuclear repulsion energy	195.575573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3618	23.50
2	A	3766	3575	116.40
3	A	3125	2966	31.07
4	A	3108	2951	53.85
5	A	3073	2917	35.46
6	A	3053	2898	45.54
7	A	3013	2861	61.16
8	A	2972	2821	80.87
9	A	1548	1470	2.73
10	A	1534	1456	0.89
11	A	1488	1413	51.08
12	A	1479	1404	55.84
13	A	1465	1391	9.54
14	A	1412	1340	1.73
15	A	1388	1317	0.14
16	A	1320	1253	31.71
17	A	1293	1228	3.39
18	A	1236	1174	11.34
19	A	1212	1151	67.37
20	A	1143	1085	25.11
21	A	1131	1074	89.91
22	A	1115	1059	50.29
23	A	985	935	1.51
24	A	921	874	4.06
25	A	917	871	9.05
26	A	836	794	7.15
27	A	549	521	168.76
28	A	499	474	3.49
29	A	389	369	4.95
30	A	332	315	24.21
31	A	285	271	65.85
32	A	242	230	3.62
33	A	104	99	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.038	-0.345
C2	1.282	0.466	0.171
C3	-1.250	0.401	0.303
H4	-0.085	0.894	-1.429
H5	-0.020	2.117	-0.155
O6	1.289	-0.934	-0.091
O7	-1.487	-0.913	-0.139
H8	2.060	-1.324	0.340
H9	-0.632	-1.368	-0.079
H10	2.136	0.954	-0.319
H11	1.362	0.655	1.252
H12	-1.141	0.447	1.402
H13	-2.144	0.978	0.050

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5158	1.5259	1.0952	1.0965	2.3823	2.4467	3.2234	2.4959	2.1614	2.1490	2.1555	2.1572
C2	1.5158		2.5359	2.1469	2.1279	1.4241	3.1083	1.9595	2.6626	1.0990	1.1004	2.7171	3.4659
C3	1.5259	2.5359		2.1451	2.1609	2.8953	1.4063	3.7325	1.9123	3.4865	2.7907	1.1048	1.0942
H4	1.0952	2.1469	2.1451		1.7677	2.6492	2.6256	3.5564	2.6910	2.4828	3.0558	3.0540	2.5368
H5	1.0965	2.1279	2.1609	1.7677		3.3209	3.3668	4.0518	3.5400	2.4551	2.4555	2.5434	2.4187
O6	2.3823	1.4241	2.8953	2.6492	3.3209		2.7763	0.9653	1.9698	2.0816	2.0813	3.1681	3.9323
O7	2.4467	3.1083	1.4063	2.6256	3.3668	2.7763		3.6023	0.9702	4.0792	3.5370	2.0841	2.0113
H8	3.2234	1.9595	3.7325	3.5564	4.0518	0.9653	3.6023		2.7246	2.3732	2.2882	3.8089	4.8020
H9	2.4959	2.6626	1.9123	2.6910	3.5400	1.9698	0.9702	2.7246		3.6211	3.1370	2.3968	2.7946
H10	2.1614	1.0990	3.4865	2.4828	2.4551	2.0816	4.0792	2.3732	3.6211		1.7767	3.7353	4.2956
H11	2.1490	1.1004	2.7907	3.0558	2.4555	2.0813	3.5370	2.2882	3.1370	1.7767		2.5160	3.7207
H12	2.1555	2.7171	1.1048	3.0540	2.5434	3.1681	2.0841	3.8089	2.3968	3.7353	2.5160		1.7653
H13	2.1572	3.4659	1.0942	2.5368	2.4187	3.9323	2.0113	4.8020	2.7946	4.2956	3.7207	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.222	C1	C2	H10	110.493
C1	C2	H11	109.431	C1	C3	O7	113.049
C1	C3	H12	108.988	C1	C3	H13	109.737
C2	C1	C3	112.961	C2	C1	H4	109.567
C2	C1	H5	108.018	C2	O6	H8	108.663
C3	C1	H4	108.737	C3	C1	H5	109.898
C3	O7	H9	105.688	H4	C1	H5	107.518
O6	C2	H10	110.524	O6	C2	H11	110.408
O7	C3	H12	111.625	O7	C3	H13	106.426
H10	C2	H11	107.764	H12	C3	H13	106.796

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

using model chemistry: B1B95/6-31G*

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	-0.349
2	C	-0.070
3	C	-0.049
4	H	0.182
5	H	0.156
6	O	-0.637
7	O	-0.644
8	H	0.413
9	H	0.426
10	H	0.149
11	H	0.143
12	H	0.122
13	H	0.158

	x	y	z	Total
	3.122	1.223	1.241	3.576
CHELPG
AIM
ESP

	x	y	z
x	6.421	-0.189	0.128
y	-0.189	6.041	0.035
z	0.128	0.035	5.240

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G*

States and conformations

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