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	hartrees
Energy at 0K	-193.118864
Energy at 298.15K	-193.125822
HF Energy	-193.118864
Nuclear repulsion energy	125.362588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3055	29.55
2	A	3147	3009	32.70
3	A	3130	2992	19.91
4	A	3122	2985	10.74
5	A	3107	2970	28.87
6	A	3056	2922	16.88
7	A	1545	1477	8.74
8	A	1505	1439	6.04
9	A	1489	1423	6.39
10	A	1451	1387	20.83
11	A	1409	1347	3.84
12	A	1307	1250	5.58
13	A	1201	1149	2.21
14	A	1178	1126	4.73
15	A	1168	1117	0.21
16	A	1141	1091	8.04
17	A	1051	1005	11.86
18	A	1004	960	15.63
19	A	918	877	2.73
20	A	877	838	38.87
21	A	805	769	6.17
22	A	419	400	4.78
23	A	371	355	3.38
24	A	213	204	0.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.822	-0.782	-0.246
C2	-1.501	0.100	-0.148
H3	-1.401	0.338	-1.206
H4	-2.063	-0.829	-0.056
H5	-2.070	0.893	0.339
C6	-0.151	-0.041	0.488
H7	-0.149	-0.268	1.550
C8	1.035	0.614	-0.057
H9	0.943	1.216	-0.955
H10	1.865	0.868	0.594

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4867	2.6677	2.8920	3.3929	1.4257	2.1053	1.4241	2.1232	2.1242
C2	2.4867		1.0894	1.0901	1.0907	1.4991	2.2013	2.5893	2.8049	3.5309
H3	2.6677	1.0894		1.7674	1.7733	2.1391	3.0872	2.7077	2.5153	3.7664
H4	2.8920	1.0901	1.7674		1.7668	2.1389	2.5608	3.4180	3.7452	4.3279
H5	3.3929	1.0907	1.7733	1.7668		2.1398	2.5504	3.1430	3.2947	3.9433
C6	1.4257	1.4991	2.1391	2.1389	2.1398		1.0865	1.4598	2.2035	2.2133
H7	2.1053	2.2013	3.0872	2.5608	2.5504	1.0865		2.1822	3.1094	2.5020
C8	1.4241	2.5893	2.7077	3.4180	3.1430	1.4598	2.1822		1.0852	1.0844
H9	2.1232	2.8049	2.5153	3.7452	3.2947	2.2035	3.1094	1.0852		1.8357
H10	2.1242	3.5309	3.7664	4.3279	3.9433	2.2133	2.5020	1.0844	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.449	O1	C6	H7	113.177
O1	C6	C8	59.130	O1	C8	C6	59.243
O1	C8	H9	114.920	O1	C8	H10	115.059
C2	C6	H7	115.808	C2	C6	C8	122.106
H3	C2	H4	108.376	H3	C2	H5	108.858
H3	C2	C6	110.460	H4	C2	H5	108.228
H4	C2	C6	110.409	H5	C2	C6	110.444
C6	O1	C8	61.627	C6	C8	H9	119.220
C6	C8	H10	120.177	H7	C6	C8	117.217
H9	C8	H10	115.572

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.309
2	C	-0.239
3	H	0.088
4	H	0.091
5	H	0.079
6	C	0.077
7	H	0.090
8	C	-0.024
9	H	0.072
10	H	0.075

	x	y	z	Total
	-0.822	1.601	0.679	1.924
CHELPG
AIM
ESP

	x	y	z
x	6.445	0.444	-0.120
y	0.444	5.124	-0.198
z	-0.120	-0.198	5.208

<r²>	74.230
(<r²>)^1/2	8.616

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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