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	hartrees
Energy at 0K	-266.711250
Energy at 298.15K	-266.721612
Nuclear repulsion energy	196.931279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3386	5.75
2	A	3059	3009	14.38
3	A	3023	2974	151.21
4	A	3003	2954	37.32
5	A	2971	2922	56.14
6	A	2968	2920	191.08
7	A	2919	2871	54.50
8	A	2789	2744	123.98
9	A	1590	1564	133.50
10	A	1521	1496	9.53
11	A	1502	1477	4.92
12	A	1443	1419	15.15
13	A	1400	1377	4.10
14	A	1370	1348	14.28
15	A	1353	1331	6.11
16	A	1285	1264	22.75
17	A	1262	1242	3.76
18	A	1196	1177	29.82
19	A	1184	1165	21.58
20	A	1117	1099	40.86
21	A	1079	1061	39.47
22	A	1064	1047	33.94
23	A	961	945	3.93
24	A	920	905	10.88
25	A	906	891	35.39
26	A	843	830	27.55
27	A	815	802	94.31
28	A	509	501	4.59
29	A	395	388	4.98
30	A	380	374	3.29
31	A	329	324	4.56
32	A	303	298	111.76
33	A	109	107	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.063	1.075	-0.355
C2	1.223	0.512	0.208
C3	-1.264	0.374	0.276
H4	-0.088	0.890	-1.444
H5	-0.091	2.165	-0.176
O6	1.226	-0.910	-0.127
O7	-1.318	-0.997	-0.105
H8	1.930	-1.381	0.406
H9	-0.326	-1.273	-0.119
H10	2.108	1.022	-0.225
H11	1.225	0.667	1.309
H12	-1.192	0.539	1.385
H13	-2.199	0.867	-0.053

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5127	1.5267	1.1054	1.1058	2.3776	2.4350	3.2527	2.3741	2.1762	2.1436	2.1415	2.1671
C2	1.5127		2.4924	2.1427	2.1466	1.4609	2.9723	2.0298	2.3858	1.1092	1.1124	2.6870	3.4509
C3	1.5267	2.4924		2.1464	2.1888	2.8302	1.4239	3.6469	1.9363	3.4706	2.7117	1.1238	1.1072
H4	1.1054	2.1427	2.1464		1.7993	2.5888	2.6203	3.5567	2.5476	2.5158	3.0587	3.0568	2.5283
H5	1.1058	2.1466	2.1888	1.7993		3.3459	3.3932	4.1226	3.4471	2.4792	2.4861	2.5083	2.4792
O6	2.3776	1.4609	2.8302	2.5888	3.3459		2.5454	1.0006	1.5930	2.1264	2.1332	3.1985	3.8594
O7	2.4350	2.9723	1.4239	2.6203	3.3932	2.5454		3.3108	1.0305	3.9790	3.3529	2.1440	2.0628
H8	3.2527	2.0298	3.6469	3.5567	4.1226	1.0006	3.3108		2.3185	2.4900	2.3466	3.7937	4.7240
H9	2.3741	2.3858	1.9363	2.5476	3.4471	1.5930	1.0305	2.3185		3.3469	2.8655	2.5093	2.8455
H10	2.1762	1.1092	3.4706	2.5158	2.4792	2.1264	3.9790	2.4900	3.3469		1.8049	3.7034	4.3139
H11	2.1436	1.1124	2.7117	3.0587	2.4861	2.1332	3.3529	2.3466	2.8655	1.8049		2.4221	3.6912
H12	2.1415	2.6870	1.1238	3.0568	2.5083	3.1985	2.1440	3.7937	2.5093	3.7034	2.4221		1.7860
H13	2.1671	3.4509	1.1072	2.5283	2.4792	3.8594	2.0628	4.7240	2.8455	4.3139	3.6912	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.163	C1	C2	H10	111.270
C1	C2	H11	108.529	C1	C3	O7	111.187
C1	C3	H12	106.811	C1	C3	H13	109.701
C2	C1	C3	110.172	C2	C1	H4	108.862
C2	C1	H5	109.135	C2	O6	H8	109.682
C3	C1	H4	108.207	C3	C1	H5	111.496
C3	O7	H9	102.997	H4	C1	H5	108.919
O6	C2	H10	110.919	O6	C2	H11	111.265
O7	C3	H12	114.095	O7	C3	H13	108.528
H10	C2	H11	108.671	H12	C3	H13	106.363

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

using model chemistry: LSDA/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	-0.489
2	C	-0.224
3	C	-0.179
4	H	0.242
5	H	0.212
6	O	-0.512
7	O	-0.553
8	H	0.373
9	H	0.341
10	H	0.217
11	H	0.207
12	H	0.153
13	H	0.211

	x	y	z	Total
	3.780	1.328	1.316	4.217
CHELPG
AIM
ESP

	x	y	z
x	6.331	-0.289	0.206
y	-0.289	5.941	0.063
z	0.206	0.063	4.986

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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