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	hartrees
Energy at 0K	-193.188400
Energy at 298.15K	-193.195304
Nuclear repulsion energy	124.741744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3062	27.04
2	A	3111	3010	36.95
3	A	3089	2989	8.78
4	A	3086	2985	19.13
5	A	3081	2981	26.88
6	A	3029	2931	17.90
7	A	1529	1479	5.96
8	A	1498	1449	6.12
9	A	1484	1435	5.40
10	A	1439	1392	21.06
11	A	1408	1362	2.93
12	A	1294	1252	6.61
13	A	1189	1150	0.98
14	A	1167	1130	3.33
15	A	1157	1120	2.18
16	A	1129	1092	6.81
17	A	1043	1009	8.43
18	A	973	941	15.34
19	A	908	879	2.72
20	A	842	815	44.68
21	A	771	746	7.48
22	A	410	397	4.43
23	A	367	355	3.85
24	A	210	203	0.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.829	-0.789	-0.238
C2	-1.508	0.097	-0.149
H3	-1.419	0.324	-1.211
H4	-2.072	-0.830	-0.042
H5	-2.079	0.895	0.332
C6	-0.153	-0.033	0.485
H7	-0.154	-0.247	1.551
C8	1.040	0.616	-0.061
H9	0.954	1.210	-0.966
H10	1.865	0.879	0.592

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5012	2.6903	2.9082	3.4078	1.4345	2.1117	1.4324	2.1313	2.1324
C2	2.5012		1.0896	1.0911	1.0918	1.5018	2.2003	2.6024	2.8233	3.5412
H3	2.6903	1.0896		1.7680	1.7722	2.1461	3.0908	2.7304	2.5454	3.7876
H4	2.9082	1.0911	1.7680		1.7653	2.1442	2.5606	3.4327	3.7656	4.3393
H5	3.4078	1.0918	1.7722	1.7653		2.1430	2.5484	3.1558	3.3139	3.9522
C6	1.4345	1.5018	2.1461	2.1442	2.1430		1.0872	1.4644	2.2083	2.2173
H7	2.1117	2.2003	3.0908	2.5606	2.5484	1.0872		2.1844	3.1123	2.5027
C8	1.4324	2.6024	2.7304	3.4327	3.1558	1.4644	2.1844		1.0853	1.0848
H9	2.1313	2.8233	2.5454	3.7656	3.3139	2.2083	3.1123	1.0853		1.8351
H10	2.1324	3.5412	3.7876	4.3393	3.9522	2.2173	2.5027	1.0848	1.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.796	O1	C6	H7	113.014
O1	C6	C8	59.213	O1	C8	C6	59.356
O1	C8	H9	114.977	O1	C8	H10	115.100
C2	C6	H7	115.460	C2	C6	C8	122.646
H3	C2	H4	108.337	H3	C2	H5	108.665
H3	C2	C6	110.816	H4	C2	H5	107.930
H4	C2	C6	110.572	H5	C2	C6	110.435
C6	O1	C8	61.431	C6	C8	H9	119.279
C6	C8	H10	120.139	H7	C6	C8	116.992
H9	C8	H10	115.474

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

using model chemistry: B3LYP/aug-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	-0.652
2	C	-0.617
3	H	0.236
4	H	0.178
5	H	0.172
6	C	0.342
7	H	0.333
8	C	-0.518
9	H	0.256
10	H	0.269

	x	y	z	Total
	-0.878	1.679	0.671	2.010
CHELPG
AIM
ESP

	x	y	z
x	6.977	0.345	-0.106
y	0.345	5.721	-0.087
z	-0.106	-0.087	5.702

<r²>	75.096
(<r²>)^1/2	8.666

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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