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	hartrees
Energy at 0K	-267.991942
Energy at 298.15K	-268.002213
Nuclear repulsion energy	195.563344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4156	3774	65.76
2	A	4124	3744	148.85
3	A	3236	2938	69.83
4	A	3231	2934	63.20
5	A	3194	2900	88.12
6	A	3178	2885	18.34
7	A	3150	2860	68.38
8	A	3126	2839	73.03
9	A	1634	1483	1.60
10	A	1621	1472	0.88
11	A	1586	1440	10.69
12	A	1582	1436	99.06
13	A	1562	1418	8.19
14	A	1511	1372	6.78
15	A	1488	1351	0.25
16	A	1414	1283	40.00
17	A	1384	1256	6.62
18	A	1321	1200	12.81
19	A	1297	1178	106.72
20	A	1229	1116	32.50
21	A	1212	1100	47.33
22	A	1195	1085	71.74
23	A	1040	945	2.10
24	A	991	900	9.73
25	A	979	889	7.49
26	A	875	795	8.11
27	A	546	496	24.07
28	A	529	480	141.82
29	A	414	376	7.01
30	A	354	321	34.58
31	A	305	277	71.09
32	A	212	192	3.13
33	A	117	106	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.027	-0.339
C2	1.293	0.461	0.160
C3	-1.256	0.397	0.307
H4	-0.091	0.895	-1.422
H5	-0.024	2.103	-0.139
O6	1.311	-0.930	-0.069
O7	-1.512	-0.900	-0.144
H8	2.113	-1.301	0.267
H9	-0.703	-1.390	-0.101
H10	2.127	0.944	-0.359
H11	1.403	0.668	1.231
H12	-1.150	0.421	1.400
H13	-2.137	0.990	0.061

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5191	1.5263	1.0933	1.0946	2.3856	2.4419	3.2189	2.5214	2.1541	2.1531	2.1579	2.1499
C2	1.5191		2.5545	2.1471	2.1264	1.4106	3.1332	1.9469	2.7348	1.0947	1.0963	2.7398	3.4725
C3	1.5263	2.5545		2.1436	2.1514	2.9147	1.3966	3.7732	1.9144	3.4915	2.8289	1.0990	1.0905
H4	1.0933	2.1471	2.1436		1.7636	2.6706	2.6221	3.5410	2.7097	2.4605	3.0541	3.0515	2.5286
H5	1.0946	2.1264	2.1514	1.7636		3.3154	3.3517	4.0404	3.5587	2.4539	2.4446	2.5429	2.3965
O6	2.3856	1.4106	2.9147	2.6706	3.3154		2.8249	0.9451	2.0661	2.0645	2.0627	3.1687	3.9497
O7	2.4419	3.1332	1.3966	2.6221	3.3517	2.8249		3.6706	0.9475	4.0856	3.5852	2.0643	2.0015
H8	3.2189	1.9469	3.7732	3.5410	4.0404	0.9451	3.6706		2.8409	2.3310	2.3049	3.8593	4.8332
H9	2.5214	2.7348	1.9144	2.7097	3.5587	2.0661	0.9475	2.8409		3.6771	3.2321	2.3941	2.7840
H10	2.1541	1.0947	3.4915	2.4605	2.4539	2.0645	4.0856	2.3310	3.6771		1.7692	3.7559	4.2854
H11	2.1531	1.0963	2.8289	3.0541	2.4446	2.0627	3.5852	2.3049	3.2321	1.7692		2.5706	3.7432
H12	2.1579	2.7398	1.0990	3.0515	2.5429	3.1687	2.0643	3.8593	2.3941	3.7559	2.5706		1.7592
H13	2.1499	3.4725	1.0905	2.5286	2.3965	3.9497	2.0015	4.8332	2.7840	4.2854	3.7432	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.974	C1	C2	H10	109.936
C1	C2	H11	109.762	C1	C3	O7	113.249
C1	C3	H12	109.489	C1	C3	H13	109.347
C2	C1	C3	114.024	C2	C1	H4	109.470
C2	C1	H5	107.781	C2	O6	H8	109.905
C3	C1	H4	108.701	C3	C1	H5	109.235
C3	O7	H9	107.978	H4	C1	H5	107.430
O6	C2	H10	110.351	O6	C2	H11	110.106
O7	C3	H12	111.067	O7	C3	H13	106.526
H10	C2	H11	107.701	H12	C3	H13	106.921

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

using model chemistry: HF/cc-pVDZ

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	-0.114
2	C	0.191
3	C	0.229
4	H	0.044
5	H	0.023
6	O	-0.382
7	O	-0.381
8	H	0.161
9	H	0.163
10	H	0.022
11	H	0.016
12	H	0.000
13	H	0.027

	x	y	z	Total
	3.091	1.367	1.147	3.569
CHELPG
AIM
ESP

	x	y	z
x	6.192	-0.201	0.077
y	-0.201	5.837	0.023
z	0.077	0.023	5.191

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/cc-pVDZ

States and conformations

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