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	hartrees
Energy at 0K	-269.459620
Energy at 298.15K	-269.469665
Nuclear repulsion energy	195.644023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3692	36.30
2	A	3769	3623	153.35
3	A	3112	2991	29.95
4	A	3089	2969	54.69
5	A	3059	2940	36.20
6	A	3036	2919	41.41
7	A	2994	2878	62.31
8	A	2950	2835	86.34
9	A	1494	1436	3.98
10	A	1484	1426	11.87
11	A	1466	1409	80.82
12	A	1446	1390	6.97
13	A	1422	1367	3.92
14	A	1389	1335	2.38
15	A	1360	1307	0.29
16	A	1298	1248	29.46
17	A	1275	1226	2.70
18	A	1221	1173	8.96
19	A	1196	1150	64.49
20	A	1131	1087	74.34
21	A	1124	1081	6.74
22	A	1113	1070	75.73
23	A	980	942	1.25
24	A	912	877	10.72
25	A	908	873	1.78
26	A	836	804	8.10
27	A	557	535	130.82
28	A	495	476	2.21
29	A	384	370	4.27
30	A	331	318	18.34
31	A	282	271	66.26
32	A	237	228	4.51
33	A	104	100	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.035	-0.344
C2	1.275	0.470	0.175
C3	-1.257	0.397	0.296
H4	-0.085	0.890	-1.434
H5	-0.032	2.121	-0.155
O6	1.293	-0.928	-0.093
O7	-1.473	-0.924	-0.132
H8	2.067	-1.312	0.335
H9	-0.605	-1.353	-0.087
H10	2.131	0.971	-0.311
H11	1.352	0.658	1.263
H12	-1.162	0.463	1.401
H13	-2.156	0.969	0.024

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5143	1.5232	1.1012	1.1015	2.3810	2.4424	3.2203	2.4702	2.1631	2.1527	2.1567	2.1585
C2	1.5143		2.5358	2.1481	2.1311	1.4235	3.0967	1.9567	2.6322	1.1049	1.1065	2.7281	3.4709
C3	1.5232	2.5358		2.1468	2.1622	2.8997	1.4050	3.7376	1.9062	3.4897	2.7944	1.1113	1.1003
H4	1.1012	2.1481	2.1468		1.7753	2.6461	2.6296	3.5507	2.6682	2.4855	3.0643	3.0626	2.5347
H5	1.1015	2.1311	2.1622	1.7753		3.3246	3.3686	4.0533	3.5216	2.4549	2.4627	2.5389	2.4230
O6	2.3810	1.4235	2.8997	2.6461	3.3246		2.7665	0.9640	1.9454	2.0869	2.0874	3.1930	3.9386
O7	2.4424	3.0967	1.4050	2.6296	3.3686	2.7665		3.5916	0.9693	4.0761	3.5254	2.0904	2.0189
H8	3.2203	1.9567	3.7376	3.5507	4.0533	0.9640	3.5916		2.7054	2.3734	2.2924	3.8361	4.8102
H9	2.4702	2.6322	1.9062	2.6682	3.5216	1.9454	0.9693	2.7054		3.5973	3.1140	2.4130	2.7952
H10	2.1631	1.1049	3.4897	2.4855	2.4549	2.0869	4.0761	2.3734	3.5973		1.7843	3.7466	4.3010
H11	2.1527	1.1065	2.7944	3.0643	2.4627	2.0874	3.5254	2.2924	3.1140	1.7843		2.5253	3.7335
H12	2.1567	2.7281	1.1113	3.0626	2.5389	3.1930	2.0904	3.8361	2.4130	3.7466	2.5253		1.7720
H13	2.1585	3.4709	1.1003	2.5347	2.4230	3.9386	2.0189	4.8102	2.7952	4.3010	3.7335	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.245	C1	C2	H10	110.378
C1	C2	H11	109.459	C1	C3	O7	112.980
C1	C3	H12	108.891	C1	C3	H13	109.667
C2	C1	C3	113.191	C2	C1	H4	109.409
C2	C1	H5	108.081	C2	O6	H8	108.553
C3	C1	H4	108.703	C3	C1	H5	109.890
C3	O7	H9	105.329	H4	C1	H5	107.407
O6	C2	H10	110.625	O6	C2	H11	110.558
O7	C3	H12	111.824	O7	C3	H13	106.756
H10	C2	H11	107.576	H12	C3	H13	106.491

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

using model chemistry: B1B95/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	-0.094
2	C	0.107
3	C	0.139
4	H	0.039
5	H	0.020
6	O	-0.281
7	O	-0.286
8	H	0.154
9	H	0.140
10	H	0.022
11	H	0.020
12	H	-0.002
13	H	0.022

	x	y	z	Total
	2.947	1.146	1.118	3.354
CHELPG
AIM
ESP

	x	y	z
x	6.768	-0.172	0.105
y	-0.172	6.286	0.012
z	0.105	0.012	5.544

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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