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	hartrees
Energy at 0K	-193.180903
Energy at 298.15K	-193.187809
HF Energy	-193.180903
Nuclear repulsion energy	124.631647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3056	31.77
2	A	3116	3008	36.92
3	A	3093	2986	21.42
4	A	3093	2986	8.62
5	A	3081	2974	27.54
6	A	3033	2928	17.66
7	A	1534	1480	5.29
8	A	1501	1449	6.69
9	A	1486	1435	5.57
10	A	1442	1392	21.53
11	A	1412	1363	3.86
12	A	1295	1250	5.59
13	A	1189	1148	0.65
14	A	1166	1126	4.23
15	A	1157	1117	1.84
16	A	1131	1091	7.11
17	A	1043	1007	8.89
18	A	973	939	15.81
19	A	909	878	2.75
20	A	840	811	45.23
21	A	770	743	7.32
22	A	413	399	4.86
23	A	367	354	3.85
24	A	214	207	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.840	-0.772	-0.278
C2	-1.500	0.098	-0.145
H3	-1.369	0.153	-1.225
H4	-2.179	-0.723	0.089
H5	-1.946	1.031	0.206
C6	-0.145	-0.096	0.506
H7	-0.100	-0.317	1.570
C8	1.011	0.647	-0.046
H9	0.837	1.262	-0.922
H10	1.839	0.876	0.614

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5002	2.5752	3.0416	3.3539	1.4287	2.1225	1.4484	2.1336	2.1241
C2	2.5002		1.0896	1.0908	1.0920	1.5161	2.2523	2.5726	2.7240	3.5121
H3	2.5752	1.0896		1.7750	1.7751	2.1347	3.1053	2.7018	2.4873	3.7684
H4	3.0416	1.0908	1.7750		1.7735	2.1693	2.5846	3.4747	3.7494	4.3567
H5	3.3539	1.0920	1.7751	1.7735		2.1463	2.6624	2.9929	3.0117	3.8109
C6	1.4287	1.5161	2.1347	2.1693	2.1463		1.0876	1.4807	2.2014	2.2119
H7	2.1225	2.2523	3.1053	2.5846	2.6624	1.0876		2.1851	3.0953	2.4691
C8	1.4484	2.5726	2.7018	3.4747	2.9929	1.4807	2.1851		1.0846	1.0838
H9	2.1336	2.7240	2.4873	3.7494	3.0117	2.2014	3.0953	1.0846		1.8752
H10	2.1241	3.5121	3.7684	4.3567	3.8109	2.2119	2.4691	1.0838	1.8752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.183	O1	C6	H7	114.344
O1	C6	C8	59.681	O1	C8	C6	58.376
O1	C8	H9	114.006	O1	C8	H10	113.252
C2	C6	H7	118.855	C2	C6	C8	118.282
H3	C2	H4	108.987	H3	C2	H5	108.915
H3	C2	C6	108.921	H4	C2	H5	108.680
H4	C2	C6	111.602	H5	C2	C6	109.694
C6	O1	C8	61.943	C6	C8	H9	117.385
C6	C8	H10	118.381	H7	C6	C8	115.750
H9	C8	H10	119.724

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

using model chemistry: B3LYP/TZVP

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	-0.270
2	C	-0.347
3	H	0.121
4	H	0.128
5	H	0.112
6	C	0.019
7	H	0.141
8	C	-0.135
9	H	0.115
10	H	0.117

	x	y	z	Total
	-0.911	1.768	0.720	2.115
CHELPG
AIM
ESP

	x	y	z
x	6.551	0.465	-0.172
y	0.465	5.206	-0.199
z	-0.172	-0.199	5.267

<r²>	75.163
(<r²>)^1/2	8.670

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

using model chemistry: B3LYP/TZVP

States and conformations

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