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	hartrees
Energy at 0K	-193.192340
Energy at 298.15K	-193.199235
HF Energy	-193.192340
Nuclear repulsion energy	124.798754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3050	29.92
2	A	3115	2998	37.45
3	A	3093	2978	8.75
4	A	3090	2974	19.39
5	A	3083	2967	28.16
6	A	3032	2919	17.91
7	A	1531	1474	5.54
8	A	1498	1442	5.97
9	A	1484	1429	5.13
10	A	1441	1387	21.37
11	A	1409	1356	3.27
12	A	1295	1246	5.92
13	A	1189	1145	0.76
14	A	1167	1124	3.23
15	A	1159	1116	2.06
16	A	1131	1088	6.69
17	A	1043	1004	8.92
18	A	974	938	15.63
19	A	909	875	2.57
20	A	844	813	42.52
21	A	773	744	7.48
22	A	411	396	4.62
23	A	367	353	3.62
24	A	211	203	0.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.826	-0.790	-0.239
C2	-1.507	0.098	-0.149
H3	-1.412	0.325	-1.211
H4	-2.070	-0.831	-0.047
H5	-2.080	0.895	0.329
C6	-0.152	-0.032	0.488
H7	-0.153	-0.249	1.554
C8	1.040	0.616	-0.061
H9	0.953	1.210	-0.966
H10	1.871	0.875	0.587

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4975	2.6819	2.9032	3.4068	1.4353	2.1136	1.4330	2.1316	2.1318
C2	2.4975		1.0899	1.0912	1.0918	1.5024	2.2030	2.6001	2.8205	3.5427
H3	2.6819	1.0899		1.7675	1.7727	2.1449	3.0916	2.7232	2.5371	3.7825
H4	2.9032	1.0912	1.7675		1.7657	2.1454	2.5649	3.4303	3.7620	4.3409
H5	3.4068	1.0918	1.7727	1.7657		2.1452	2.5541	3.1568	3.3132	3.9595
C6	1.4353	1.5024	2.1449	2.1454	2.1452		1.0875	1.4642	2.2092	2.2194
H7	2.1136	2.2030	3.0916	2.5649	2.5541	1.0875		2.1864	3.1148	2.5087
C8	1.4330	2.6001	2.7232	3.4303	3.1568	1.4642	2.1864		1.0855	1.0851
H9	2.1316	2.8205	2.5371	3.7620	3.3132	2.2092	3.1148	1.0855		1.8341
H10	2.1318	3.5427	3.7825	4.3409	3.9595	2.2194	2.5087	1.0851	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.435	O1	C6	H7	113.095
O1	C6	C8	59.225	O1	C8	C6	59.382
O1	C8	H9	114.945	O1	C8	H10	114.992
C2	C6	H7	115.625	C2	C6	C8	122.428
H3	C2	H4	108.255	H3	C2	H5	108.685
H3	C2	C6	110.655	H4	C2	H5	107.968
H4	C2	C6	110.621	H5	C2	C6	110.571
C6	O1	C8	61.393	C6	C8	H9	119.355
C6	C8	H10	120.322	H7	C6	C8	117.160
H9	C8	H10	115.341

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

using model chemistry: B3LYP/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	-0.363
2	C	-0.217
3	H	0.079
4	H	0.086
5	H	0.073
6	C	0.094
7	H	0.092
8	C	-0.004
9	H	0.076
10	H	0.083

	x	y	z	Total
	-0.858	1.650	0.666	1.975
CHELPG
AIM
ESP

	x	y	z
x	6.715	0.425	-0.139
y	0.425	5.365	-0.171
z	-0.139	-0.171	5.405

<r²>	74.989
(<r²>)^1/2	8.660

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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