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	hartrees
Energy at 0K	-269.489747
Energy at 298.15K	-269.499731
Nuclear repulsion energy	195.210844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3723	31.22
2	A	3771	3625	140.08
3	A	3100	2980	29.18
4	A	3069	2950	53.89
5	A	3046	2929	29.21
6	A	3022	2906	40.86
7	A	2985	2870	59.08
8	A	2941	2828	74.81
9	A	1518	1459	3.08
10	A	1505	1447	2.82
11	A	1472	1415	88.11
12	A	1455	1399	9.56
13	A	1447	1391	2.28
14	A	1393	1339	2.14
15	A	1370	1317	0.08
16	A	1305	1255	27.88
17	A	1283	1234	3.73
18	A	1230	1182	8.28
19	A	1203	1156	46.01
20	A	1133	1090	30.04
21	A	1118	1074	81.88
22	A	1098	1056	54.19
23	A	972	935	1.53
24	A	913	878	12.57
25	A	909	874	0.90
26	A	827	795	6.11
27	A	543	522	128.81
28	A	498	479	3.74
29	A	386	371	4.02
30	A	332	319	11.97
31	A	276	266	63.89
32	A	208	200	2.55
33	A	107	103	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.038	-0.346
C2	1.267	0.475	0.195
C3	-1.275	0.394	0.279
H4	-0.072	0.898	-1.433
H5	-0.048	2.118	-0.152
O6	1.325	-0.914	-0.115
O7	-1.466	-0.943	-0.117
H8	2.066	-1.302	0.355
H9	-0.597	-1.361	-0.063
H10	2.124	1.003	-0.250
H11	1.309	0.630	1.285
H12	-1.209	0.486	1.379
H13	-2.172	0.945	-0.028

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5201	1.5289	1.0965	1.0972	2.3919	2.4527	3.2240	2.4794	2.1642	2.1540	2.1574	2.1597
C2	1.5201		2.5449	2.1493	2.1321	1.4247	3.0944	1.9555	2.6290	1.1007	1.1018	2.7451	3.4778
C3	1.5289	2.5449		2.1528	2.1599	2.9374	1.4070	3.7481	1.9119	3.4940	2.7836	1.1064	1.0965
H4	1.0965	2.1493	2.1528		1.7688	2.6407	2.6582	3.5511	2.6941	2.4964	3.0602	3.0618	2.5271
H5	1.0972	2.1321	2.1599	1.7688		3.3284	3.3734	4.0523	3.5228	2.4428	2.4736	2.5211	2.4294
O6	2.3919	1.4247	2.9374	2.6407	3.3284		2.7911	0.9597	1.9741	2.0819	2.0842	3.2587	3.9616
O7	2.4527	3.0944	1.4070	2.6582	3.3734	2.7911		3.5815	0.9656	4.0858	3.4842	2.0852	2.0178
H8	3.2240	1.9555	3.7481	3.5511	4.0523	0.9597	3.5815		2.6965	2.3844	2.2737	3.8701	4.8124
H9	2.4794	2.6290	1.9119	2.6941	3.5228	1.9741	0.9656	2.6965		3.6097	3.0680	2.4221	2.7927
H10	2.1642	1.1007	3.4940	2.4964	2.4428	2.0819	4.0858	2.3844	3.6097		1.7770	3.7461	4.3020
H11	2.1540	1.1018	2.7836	3.0602	2.4736	2.0842	3.4842	2.2737	3.0680	1.7770		2.5246	3.7340
H12	2.1574	2.7451	1.1064	3.0618	2.5211	3.2587	2.0852	3.8701	2.4221	3.7461	2.5246		1.7661
H13	2.1597	3.4778	1.0965	2.5271	2.4294	3.9616	2.0178	4.8124	2.7927	4.3020	3.7340	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.591	C1	C2	H10	110.312
C1	C2	H11	109.450	C1	C3	O7	113.255
C1	C3	H12	108.841	C1	C3	H13	109.596
C2	C1	C3	113.169	C2	C1	H4	109.389
C2	C1	H5	108.013	C2	O6	H8	108.621
C3	C1	H4	109.059	C3	C1	H5	109.573
C3	O7	H9	105.879	H4	C1	H5	107.478
O6	C2	H10	110.397	O6	C2	H11	110.513
O7	C3	H12	111.564	O7	C3	H13	106.758
H10	C2	H11	107.573	H12	C3	H13	106.589

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.272
2	C	-0.106
3	C	-0.068
4	H	0.144
5	H	0.126
6	O	-0.443
7	O	-0.454
8	H	0.311
9	H	0.307
10	H	0.120
11	H	0.116
12	H	0.093
13	H	0.125

	x	y	z	Total
	2.830	1.210	1.168	3.292
CHELPG
AIM
ESP

	x	y	z
x	6.825	-0.176	0.096
y	-0.176	6.375	0.007
z	0.096	0.007	5.583

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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