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	hartrees
Energy at 0K	-192.946790
Energy at 298.15K	-192.953592
HF Energy	-192.946790
Nuclear repulsion energy	124.196990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3053	32.57
2	A	3056	3019	24.85
3	A	3035	2998	16.58
4	A	3018	2982	17.56
5	A	3005	2969	31.22
6	A	2969	2933	17.09
7	A	1478	1460	6.77
8	A	1445	1428	6.43
9	A	1430	1413	5.45
10	A	1390	1373	22.53
11	A	1352	1336	3.80
12	A	1256	1241	4.56
13	A	1145	1131	0.78
14	A	1124	1110	3.78
15	A	1110	1096	0.49
16	A	1089	1076	6.75
17	A	1006	994	11.42
18	A	950	939	13.51
19	A	876	866	2.82
20	A	830	820	36.39
21	A	758	748	7.98
22	A	397	393	4.35
23	A	355	351	3.06
24	A	209	206	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.831	-0.793	-0.241
C2	-1.510	0.098	-0.149
H3	-1.411	0.330	-1.218
H4	-2.079	-0.837	-0.050
H5	-2.088	0.900	0.332
C6	-0.154	-0.036	0.490
H7	-0.154	-0.251	1.566
C8	1.041	0.619	-0.061
H9	0.946	1.223	-0.969
H10	1.875	0.886	0.596

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5062	2.6902	2.9165	3.4226	1.4415	2.1285	1.4386	2.1464	2.1469
C2	2.5062		1.0980	1.0991	1.0997	1.5052	2.2139	2.6055	2.8236	3.5545
H3	2.6902	1.0980		1.7809	1.7856	2.1519	3.1090	2.7266	2.5331	3.7942
H4	2.9165	1.0991	1.7809		1.7784	2.1542	2.5807	3.4435	3.7741	4.3613
H5	3.4226	1.0997	1.7856	1.7784		2.1544	2.5661	3.1668	3.3181	3.9721
C6	1.4415	1.5052	2.1519	2.1542	2.1544		1.0971	1.4701	2.2194	2.2310
H7	2.1285	2.2139	3.1090	2.5807	2.5661	1.0971		2.1986	3.1325	2.5202
C8	1.4386	2.6055	2.7266	3.4435	3.1668	1.4701	2.1986		1.0950	1.0945
H9	2.1464	2.8236	2.5331	3.7741	3.3181	2.2194	3.1325	1.0950		1.8510
H10	2.1469	3.5545	3.7942	4.3613	3.9721	2.2310	2.5202	1.0945	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.520	O1	C6	H7	113.261
O1	C6	C8	59.209	O1	C8	C6	59.403
O1	C8	H9	115.147	O1	C8	H10	115.218
C2	C6	H7	115.698	C2	C6	C8	122.253
H3	C2	H4	108.301	H3	C2	H5	108.684
H3	C2	C6	110.532	H4	C2	H5	107.957
H4	C2	C6	110.649	H5	C2	C6	110.633
C6	O1	C8	61.388	C6	C8	H9	119.096
C6	C8	H10	120.180	H7	C6	C8	117.088
H9	C8	H10	115.428

All results from a given calculation for C₃H₆O (Propylene oxide)

using model chemistry: PBEPBE/Def2TZVPP

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	O	-0.296
2	C	-0.216
3	H	0.081
4	H	0.086
5	H	0.073
6	C	0.066
7	H	0.081
8	C	-0.014
9	H	0.065
10	H	0.074

	x	y	z	Total
	-0.832	1.521	0.610	1.838
CHELPG
AIM
ESP

	x	y	z
x	7.013	0.439	-0.115
y	0.439	5.539	-0.183
z	-0.115	-0.183	5.622

<r²>	75.465
(<r²>)^1/2	8.687

All results from a given calculation for C3H6O (Propylene oxide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆O (Propylene oxide)