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	hartrees
Energy at 0K	-193.064286
Energy at 298.15K	-193.071179
Nuclear repulsion energy	124.474921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3077	27.07
2	A	3142	3030	29.99
3	A	3119	3009	18.86
4	A	3113	3003	13.36
5	A	3094	2985	29.42
6	A	3042	2934	18.10
7	A	1523	1469	10.91
8	A	1470	1418	6.54
9	A	1453	1401	6.15
10	A	1431	1381	17.68
11	A	1377	1328	3.52
12	A	1291	1245	5.30
13	A	1176	1134	1.30
14	A	1154	1113	4.46
15	A	1144	1103	0.05
16	A	1114	1074	7.87
17	A	1030	994	12.88
18	A	981	946	12.52
19	A	898	866	2.47
20	A	858	827	41.78
21	A	784	756	6.86
22	A	409	395	4.43
23	A	366	353	3.68
24	A	207	200	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.829	-0.788	-0.242
C2	-1.509	0.099	-0.149
H3	-1.417	0.325	-1.219
H4	-2.083	-0.832	-0.038
H5	-2.077	0.907	0.336
C6	-0.155	-0.037	0.485
H7	-0.154	-0.259	1.558
C8	1.043	0.616	-0.059
H9	0.957	1.219	-0.968
H10	1.873	0.876	0.604

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5023	2.6901	2.9189	3.4131	1.4348	2.1183	1.4322	2.1378	2.1389
C2	2.5023		1.0975	1.0990	1.0999	1.5018	2.2090	2.6052	2.8294	3.5510
H3	2.6901	1.0975		1.7819	1.7861	2.1513	3.1064	2.7352	2.5489	3.8015
H4	2.9189	1.0990	1.7819		1.7788	2.1502	2.5690	3.4446	3.7825	4.3563
H5	3.4131	1.0999	1.7861	1.7788		2.1470	2.5597	3.1576	3.3164	3.9592
C6	1.4348	1.5018	2.1513	2.1502	2.1470		1.0962	1.4680	2.2187	2.2269
H7	2.1183	2.2090	3.1064	2.5690	2.5597	1.0962		2.1934	3.1301	2.5111
C8	1.4322	2.6052	2.7352	3.4446	3.1576	1.4680	2.1934		1.0942	1.0937
H9	2.1378	2.8294	2.5489	3.7825	3.3164	2.2187	3.1301	1.0942		1.8515
H10	2.1389	3.5510	3.8015	4.3563	3.9592	2.2269	2.5111	1.0937	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.866	O1	C6	H7	112.962
O1	C6	C8	59.115	O1	C8	C6	59.284
O1	C8	H9	114.942	O1	C8	H10	115.069
C2	C6	H7	115.604	C2	C6	C8	122.615
H3	C2	H4	108.430	H3	C2	H5	108.746
H3	C2	C6	110.754	H4	C2	H5	107.982
H4	C2	C6	110.577	H5	C2	C6	110.273
C6	O1	C8	61.600	C6	C8	H9	119.258
C6	C8	H10	120.044	H7	C6	C8	116.859
H9	C8	H10	115.613

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

using model chemistry: B3PW91/aug-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	O	-0.626
2	C	0.222
3	H	-0.147
4	H	-0.046
5	H	-0.053
6	C	0.814
7	H	-0.461
8	C	1.070
9	H	-0.398
10	H	-0.375

	x	y	z	Total
	-0.868	1.635	0.662	1.966
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.357	-0.106
y	0.357	5.692	-0.098
z	-0.106	-0.098	5.684

<r²>	75.173
(<r²>)^1/2	8.670

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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