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	hartrees
Energy at 0K	-193.048654
Energy at 298.15K	-193.055550
Nuclear repulsion energy	124.604797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3066	34.52
2	A	3146	3036	21.37
3	A	3127	3017	16.90
4	A	3102	2993	20.08
5	A	3082	2974	26.68
6	A	3046	2939	18.81
7	A	1525	1472	11.81
8	A	1468	1416	5.67
9	A	1452	1401	5.71
10	A	1431	1381	16.80
11	A	1379	1330	3.52
12	A	1292	1247	4.63
13	A	1173	1132	2.05
14	A	1156	1115	5.00
15	A	1141	1101	1.07
16	A	1117	1078	7.89
17	A	1031	995	13.26
18	A	989	955	11.87
19	A	900	868	3.77
20	A	866	836	34.46
21	A	794	766	5.93
22	A	408	394	4.49
23	A	364	352	3.42
24	A	211	204	0.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.824	-0.784	-0.247
C2	-1.506	0.102	-0.147
H3	-1.413	0.328	-1.220
H4	-2.085	-0.829	-0.044
H5	-2.079	0.911	0.335
C6	-0.152	-0.042	0.487
H7	-0.154	-0.264	1.563
C8	1.044	0.611	-0.058
H9	0.953	1.230	-0.960
H10	1.875	0.874	0.608

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4951	2.6807	2.9166	3.4115	1.4285	2.1218	1.4255	2.1406	2.1419
C2	2.4951		1.1000	1.1016	1.1020	1.5022	2.2112	2.6025	2.8253	3.5501
H3	2.6807	1.1000		1.7821	1.7892	2.1534	3.1113	2.7323	2.5451	3.8013
H4	2.9166	1.1016	1.7821		1.7808	2.1534	2.5752	3.4452	3.7833	4.3605
H5	3.4115	1.1020	1.7892	1.7808		2.1550	2.5680	3.1621	3.3129	3.9640
C6	1.4285	1.5022	2.1534	2.1534	2.1550		1.0994	1.4681	2.2211	2.2285
H7	2.1218	2.2112	3.1113	2.5752	2.5680	1.0994		2.1979	3.1346	2.5153
C8	1.4255	2.6025	2.7323	3.4452	3.1621	1.4681	2.1979		1.0975	1.0971
H9	2.1406	2.8253	2.5451	3.7833	3.3129	2.2211	3.1346	1.0975		1.8536
H10	2.1419	3.5501	3.8013	4.3605	3.9640	2.2285	2.5153	1.0971	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.706	O1	C6	H7	113.513
O1	C6	C8	58.946	O1	C8	C6	59.141
O1	C8	H9	115.468	O1	C8	H10	115.602
C2	C6	H7	115.543	C2	C6	C8	122.367
H3	C2	H4	108.082	H3	C2	H5	108.685
H3	C2	C6	110.745	H4	C2	H5	107.825
H4	C2	C6	110.650	H5	C2	C6	110.754
C6	O1	C8	61.913	C6	C8	H9	119.230
C6	C8	H10	119.931	H7	C6	C8	117.028
H9	C8	H10	115.262

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

using model chemistry: B3PW91/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	-0.286
2	C	-0.027
3	H	0.044
4	H	0.057
5	H	0.049
6	C	-0.053
7	H	0.028
8	C	0.099
9	H	0.043
10	H	0.047

	x	y	z	Total
	-0.817	1.537	0.637	1.853
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	74.812
(<r²>)^1/2	8.649

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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