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	hartrees
Energy at 0K	-192.865384
Energy at 298.15K	-192.872183
Nuclear repulsion energy	123.831178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3048	43.54
2	A	3076	3025	22.56
3	A	3057	3006	19.38
4	A	3027	2977	23.08
5	A	3018	2968	32.34
6	A	2986	2936	18.10
7	A	1511	1486	5.62
8	A	1479	1455	5.41
9	A	1465	1441	4.36
10	A	1416	1393	22.48
11	A	1378	1355	3.82
12	A	1270	1249	3.22
13	A	1158	1139	1.26
14	A	1134	1115	4.38
15	A	1113	1095	3.06
16	A	1099	1081	5.35
17	A	1011	994	9.46
18	A	964	948	13.39
19	A	883	868	3.48
20	A	841	827	31.04
21	A	769	756	7.55
22	A	398	392	4.01
23	A	353	347	3.32
24	A	210	206	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.832	-0.794	-0.244
C2	-1.514	0.100	-0.150
H3	-1.416	0.339	-1.221
H4	-2.087	-0.839	-0.058
H5	-2.097	0.901	0.339
C6	-0.154	-0.039	0.491
H7	-0.158	-0.254	1.572
C8	1.046	0.618	-0.061
H9	0.954	1.232	-0.970
H10	1.881	0.891	0.602

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5125	2.7005	2.9256	3.4338	1.4434	2.1375	1.4398	2.1552	2.1572
C2	2.5125		1.1025	1.1039	1.1045	1.5096	2.2199	2.6140	2.8366	3.5660
H3	2.7005	1.1025		1.7864	1.7926	2.1602	3.1204	2.7363	2.5450	3.8074
H4	2.9256	1.1039	1.7864		1.7851	2.1631	2.5926	3.4560	3.7906	4.3789
H5	3.4338	1.1045	1.7926	1.7851		2.1633	2.5719	3.1812	3.3361	3.9863
C6	1.4434	1.5096	2.1602	2.1631	2.1633		1.1023	1.4758	2.2308	2.2401
H7	2.1375	2.2199	3.1204	2.5926	2.5719	1.1023		2.2090	3.1475	2.5320
C8	1.4398	2.6140	2.7363	3.4560	3.1812	1.4758	2.2090		1.1003	1.1000
H9	2.1552	2.8366	2.5450	3.7906	3.3361	2.2308	3.1475	1.1003		1.8560
H10	2.1572	3.5660	3.8074	4.3789	3.9863	2.2401	2.5320	1.1000	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.591	O1	C6	H7	113.532
O1	C6	C8	59.094	O1	C8	C6	59.330
O1	C8	H9	115.435	O1	C8	H10	115.637
C2	C6	H7	115.527	C2	C6	C8	122.228
H3	C2	H4	108.123	H3	C2	H5	108.626
H3	C2	C6	110.619	H4	C2	H5	107.865
H4	C2	C6	110.764	H5	C2	C6	110.746
C6	O1	C8	61.576	C6	C8	H9	119.266
C6	C8	H10	120.140	H7	C6	C8	117.186
H9	C8	H10	115.023

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.399
2	C	-0.505
3	H	0.171
4	H	0.175
5	H	0.164
6	C	0.078
7	H	0.150
8	C	-0.145
9	H	0.155
10	H	0.157

	x	y	z	Total
	-0.828	1.523	0.613	1.839
CHELPG
AIM
ESP

	x	y	z
x	6.016	0.542	-0.107
y	0.542	4.562	-0.276
z	-0.107	-0.276	4.783

<r²>	75.495
(<r²>)^1/2	8.689

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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