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	hartrees
Energy at 0K	-193.182708
Energy at 298.15K	-193.189613
Nuclear repulsion energy	124.794585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3055	27.18
2	A	3106	3003	35.30
3	A	3083	2981	12.11
4	A	3082	2980	17.22
5	A	3075	2973	27.06
6	A	3024	2924	17.67
7	A	1530	1480	5.89
8	A	1499	1450	6.31
9	A	1485	1436	5.65
10	A	1439	1392	21.87
11	A	1408	1362	3.04
12	A	1296	1253	6.65
13	A	1190	1150	1.06
14	A	1168	1129	2.74
15	A	1160	1121	2.74
16	A	1131	1094	6.73
17	A	1043	1009	8.84
18	A	974	941	15.24
19	A	908	878	2.53
20	A	845	817	44.17
21	A	773	748	7.13
22	A	411	397	4.42
23	A	368	356	3.91
24	A	212	205	0.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.828	-0.787	-0.241
C2	-1.508	0.099	-0.148
H3	-1.420	0.328	-1.210
H4	-2.075	-0.828	-0.044
H5	-2.076	0.896	0.335
C6	-0.152	-0.037	0.485
H7	-0.155	-0.255	1.550
C8	1.040	0.616	-0.059
H9	0.955	1.215	-0.961
H10	1.866	0.877	0.595

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4999	2.6897	2.9096	3.4057	1.4316	2.1110	1.4304	2.1311	2.1320
C2	2.4999		1.0898	1.0913	1.0920	1.5024	2.2006	2.6020	2.8231	3.5417
H3	2.6897	1.0898		1.7679	1.7723	2.1474	3.0920	2.7311	2.5465	3.7888
H4	2.9096	1.0913	1.7679		1.7653	2.1453	2.5610	3.4337	3.7670	4.3413
H5	3.4057	1.0920	1.7723	1.7653		2.1435	2.5485	3.1541	3.3117	3.9511
C6	1.4316	1.5024	2.1474	2.1453	2.1435		1.0880	1.4644	2.2092	2.2184
H7	2.1110	2.2006	3.0920	2.5610	2.5485	1.0880		2.1859	3.1140	2.5057
C8	1.4304	2.6020	2.7311	3.4337	3.1541	1.4644	2.1859		1.0857	1.0853
H9	2.1311	2.8231	2.5465	3.7670	3.3117	2.2092	3.1140	1.0857		1.8345
H10	2.1320	3.5417	3.7888	4.3413	3.9511	2.2184	2.5057	1.0853	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.850	O1	C6	H7	113.123
O1	C6	C8	59.188	O1	C8	C6	59.265
O1	C8	H9	115.080	O1	C8	H10	115.182
C2	C6	H7	115.393	C2	C6	C8	122.571
H3	C2	H4	108.295	H3	C2	H5	108.648
H3	C2	C6	110.867	H4	C2	H5	107.910
H4	C2	C6	110.605	H5	C2	C6	110.426
C6	O1	C8	61.547	C6	C8	H9	119.327
C6	C8	H10	120.200	H7	C6	C8	117.071
H9	C8	H10	115.340

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.596
2	C	-0.404
3	H	0.136
4	H	0.143
5	H	0.151
6	C	0.247
7	H	0.129
8	C	-0.085
9	H	0.135
10	H	0.142

	x	y	z	Total
	-0.878	1.687	0.681	2.020
CHELPG
AIM
ESP

	x	y	z
x	6.866	0.346	-0.106
y	0.346	5.594	-0.094
z	-0.106	-0.094	5.575

<r²>	75.063
(<r²>)^1/2	8.664

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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