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	hartrees
Energy at 0K	-267.749418
Energy at 298.15K	-267.759607
Nuclear repulsion energy	193.676192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3354	1.36
2	A	3082	3054	177.59
3	A	3052	3024	24.54
4	A	3001	2973	57.53
5	A	2986	2958	76.29
6	A	2970	2943	43.50
7	A	2927	2900	51.54
8	A	2820	2794	112.83
9	A	1550	1536	61.77
10	A	1529	1515	31.98
11	A	1516	1503	25.06
12	A	1465	1452	8.87
13	A	1404	1391	4.21
14	A	1375	1362	7.75
15	A	1357	1345	2.84
16	A	1290	1278	24.47
17	A	1262	1250	3.05
18	A	1195	1184	34.95
19	A	1179	1168	4.89
20	A	1099	1089	22.71
21	A	1033	1024	49.34
22	A	1023	1013	27.84
23	A	937	928	3.56
24	A	901	893	4.77
25	A	878	870	32.47
26	A	805	797	8.49
27	A	763	756	126.76
28	A	497	493	3.39
29	A	378	374	3.08
30	A	348	345	6.22
31	A	293	291	87.53
32	A	290	287	5.11
33	A	113	112	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.085	-0.360
C2	1.255	0.512	0.212
C3	-1.281	0.399	0.280
H4	-0.073	0.903	-1.449
H5	-0.067	2.176	-0.178
O6	1.261	-0.937	-0.134
O7	-1.379	-1.000	-0.106
H8	1.950	-1.389	0.440
H9	-0.400	-1.301	-0.102
H10	2.139	1.018	-0.224
H11	1.264	0.659	1.312
H12	-1.213	0.551	1.387
H13	-2.204	0.902	-0.060

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5349	1.5489	1.1042	1.1061	2.4199	2.4860	3.2797	2.4260	2.1932	2.1683	2.1664	2.1837
C2	1.5349		2.5392	2.1618	2.1608	1.4891	3.0531	2.0362	2.4748	1.1081	1.1102	2.7340	3.4917
C3	1.5489	2.5392		2.1687	2.2010	2.9013	1.4536	3.6959	1.9522	3.5119	2.7585	1.1197	1.1053
H4	1.1042	2.1618	2.1687		1.7987	2.6254	2.6704	3.5935	2.6040	2.5308	3.0773	3.0770	2.5441
H5	1.1061	2.1608	2.2010	1.7987		3.3845	3.4370	4.1420	3.4943	2.4917	2.5088	2.5310	2.4913
O6	2.4199	1.4891	2.9013	2.6254	3.3845		2.6413	1.0045	1.7015	2.1443	2.1535	3.2638	3.9239
O7	2.4860	3.0531	1.4536	2.6704	3.4370	2.6413		3.3961	1.0242	4.0571	3.4271	2.1589	2.0737
H8	3.2797	2.0362	3.6959	3.5935	4.1420	1.0045	3.3961		2.4139	2.5034	2.3285	3.8296	4.7704
H9	2.4260	2.4748	1.9522	2.6040	3.4943	1.7015	1.0242	2.4139		3.4411	2.9346	2.5121	2.8481
H10	2.1932	1.1081	3.5119	2.5308	2.4917	2.1443	4.0571	2.5034	3.4411		1.8041	3.7485	4.3478
H11	2.1683	1.1102	2.7585	3.0773	2.5088	2.1535	3.4271	2.3285	2.9346	1.8041		2.4806	3.7376
H12	2.1664	2.7340	1.1197	3.0770	2.5310	3.2638	2.1589	3.8296	2.5121	3.7485	2.4806		1.7887
H13	2.1837	3.4917	1.1053	2.5441	2.4913	3.9239	2.0737	4.7704	2.8481	4.3478	3.7376	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.294	C1	C2	H10	111.132
C1	C2	H11	109.064	C1	C3	O7	111.744
C1	C3	H12	107.461	C1	C3	H13	109.590
C2	C1	C3	110.857	C2	C1	H4	108.906
C2	C1	H5	108.716	C2	O6	H8	107.898
C3	C1	H4	108.496	C3	C1	H5	110.896
C3	O7	H9	102.592	H4	C1	H5	108.927
O6	C2	H10	110.449	O6	C2	H11	111.054
O7	C3	H12	113.426	O7	C3	H13	107.481
H10	C2	H11	108.836	H12	C3	H13	107.003

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

using model chemistry: PBEPBE/3-21G

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	-0.468
2	C	-0.203
3	C	-0.162
4	H	0.234
5	H	0.202
6	O	-0.505
7	O	-0.551
8	H	0.353
9	H	0.337
10	H	0.207
11	H	0.198
12	H	0.154
13	H	0.204

	x	y	z	Total
	3.487	1.418	1.404	4.018
CHELPG
AIM
ESP

	x	y	z
x	6.371	-0.274	0.236
y	-0.274	6.053	0.035
z	0.236	0.035	4.952

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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