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	hartrees
Energy at 0K	-193.062438
Energy at 298.15K	-193.069378
HF Energy	-193.062438
Nuclear repulsion energy	124.881421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3063	28.96
2	A	3163	3013	32.27
3	A	3145	2996	21.76
4	A	3138	2989	12.45
5	A	3123	2975	28.19
6	A	3065	2919	19.78
7	A	1552	1479	10.69
8	A	1509	1437	7.67
9	A	1492	1422	6.94
10	A	1458	1389	22.14
11	A	1412	1345	4.54
12	A	1308	1246	4.94
13	A	1201	1144	2.79
14	A	1177	1121	5.05
15	A	1168	1112	0.16
16	A	1140	1086	9.50
17	A	1049	999	12.35
18	A	1004	957	15.62
19	A	916	873	2.56
20	A	876	834	45.41
21	A	805	767	7.08
22	A	419	399	4.96
23	A	370	352	4.28
24	A	207	197	0.49

Atom	x (Å)	y (Å)	z (Å)
O1	0.823	-0.783	-0.249
C2	-1.507	0.102	-0.148
H3	-1.408	0.348	-1.209
H4	-2.070	-0.831	-0.063
H5	-2.079	0.894	0.346
C6	-0.152	-0.042	0.490
H7	-0.151	-0.280	1.554
C8	1.041	0.615	-0.054
H9	0.954	1.220	-0.955
H10	1.878	0.860	0.597

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4939	2.6781	2.8991	3.4035	1.4297	2.1101	1.4281	2.1279	2.1284
C2	2.4939		1.0934	1.0939	1.0947	1.5043	2.2091	2.6008	2.8212	3.5480
H3	2.6781	1.0934		1.7730	1.7794	2.1479	3.0993	2.7206	2.5306	3.7841
H4	2.8991	1.0939	1.7730		1.7736	2.1465	2.5689	3.4312	3.7623	4.3460
H5	3.4035	1.0947	1.7794	1.7736		2.1470	2.5599	3.1578	3.3164	3.9650
C6	1.4297	1.5043	2.1479	2.1465	2.1470		1.0906	1.4667	2.2149	2.2245
H7	2.1101	2.2091	3.0993	2.5689	2.5599	1.0906		2.1930	3.1258	2.5173
C8	1.4281	2.6008	2.7206	3.4312	3.1578	1.4667	2.1930		1.0891	1.0883
H9	2.1279	2.8212	2.5306	3.7623	3.3164	2.2149	3.1258	1.0891		1.8417
H10	2.1284	3.5480	3.7841	4.3460	3.9650	2.2245	2.5173	1.0883	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.400	O1	C6	H7	113.013
O1	C6	C8	59.069	O1	C8	C6	59.171
O1	C8	H9	114.747	O1	C8	H10	114.850
C2	C6	H7	115.793	C2	C6	C8	122.176
H3	C2	H4	108.306	H3	C2	H5	108.825
H3	C2	C6	110.552	H4	C2	H5	108.269
H4	C2	C6	110.412	H5	C2	C6	110.409
C6	O1	C8	61.760	C6	C8	H9	119.399
C6	C8	H10	120.343	H7	C6	C8	117.325
H9	C8	H10	115.517

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

using model chemistry: wB97X-D/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	-0.350
2	C	-0.560
3	H	0.165
4	H	0.172
5	H	0.162
6	C	0.089
7	H	0.149
8	C	-0.124
9	H	0.146
10	H	0.150

	x	y	z	Total
	-0.916	1.827	0.768	2.183
CHELPG
AIM
ESP

	x	y	z
x	6.328	0.412	-0.151
y	0.412	5.139	-0.145
z	-0.151	-0.145	5.176

<r²>	74.813
(<r²>)^1/2	8.649

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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