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	hartrees
Energy at 0K	-192.953760
Energy at 298.15K	-192.948314
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3054	40.48
2	A	3135	3010	34.65
3	A	3114	2990	25.37
4	A	3107	2984	14.85
5	A	3098	2975	27.80
6	A	3051	2930	18.84
7	A	1559	1497	4.99
8	A	1528	1467	4.77
9	A	1514	1454	3.59
10	A	1464	1406	19.86
11	A	1430	1373	4.52
12	A	1305	1253	4.02
13	A	1199	1151	1.50
14	A	1173	1127	5.33
15	A	1159	1113	0.83
16	A	1140	1095	7.04
17	A	1047	1006	7.17
18	A	986	946	14.68
19	A	913	877	2.67
20	A	856	822	35.73
21	A	783	752	6.83
22	A	410	394	4.45
23	A	364	350	3.58
24	A	216	207	0.52

Atom	x (Å)	y (Å)	z (Å)
O1	0.827	-0.790	-0.243
C2	-1.512	0.100	-0.149
H3	-1.417	0.336	-1.214
H4	-2.079	-0.833	-0.055
H5	-2.088	0.897	0.336
C6	-0.152	-0.038	0.489
H7	-0.156	-0.255	1.560
C8	1.045	0.615	-0.060
H9	0.959	1.222	-0.963
H10	1.875	0.880	0.596

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5044	2.6916	2.9128	3.4179	1.4353	2.1218	1.4334	2.1405	2.1422
C2	2.5044		1.0947	1.0961	1.0968	1.5080	2.2098	2.6095	2.8325	3.5541
H3	2.6916	1.0947		1.7740	1.7803	2.1534	3.1033	2.7328	2.5476	3.7956
H4	2.9128	1.0961	1.7740		1.7735	2.1541	2.5763	3.4433	3.7780	4.3578
H5	3.4179	1.0968	1.7803	1.7735		2.1555	2.5609	3.1709	3.3285	3.9718
C6	1.4353	1.5080	2.1534	2.1541	2.1555		1.0929	1.4701	2.2200	2.2278
H7	2.1218	2.2098	3.1033	2.5763	2.5609	1.0929		2.1967	3.1289	2.5186
C8	1.4334	2.6095	2.7328	3.4433	3.1709	1.4701	2.1967		1.0910	1.0907
H9	2.1405	2.8325	2.5476	3.7780	3.3285	2.2200	3.1289	1.0910		1.8404
H10	2.1422	3.5541	3.7956	4.3578	3.9718	2.2278	2.5186	1.0907	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.599	O1	C6	H7	113.433
O1	C6	C8	59.110	O1	C8	C6	59.235
O1	C8	H9	115.303	O1	C8	H10	115.474
C2	C6	H7	115.421	C2	C6	C8	122.381
H3	C2	H4	108.142	H3	C2	H5	108.657
H3	C2	C6	110.658	H4	C2	H5	107.955
H4	C2	C6	110.633	H5	C2	C6	110.703
C6	O1	C8	61.655	C6	C8	H9	119.445
C6	C8	H10	120.178	H7	C6	C8	117.227
H9	C8	H10	115.039

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	O	-0.442	-0.291	-0.932	-0.284
2	C	-0.464	-0.163	-0.012	-0.328
3	H	0.158	0.068	0.026	0.113
4	H	0.162	0.075	0.025	0.119
5	H	0.150	0.035	0.019	0.082
6	C	0.111	0.112	0.398	0.129
7	H	0.140	0.070	0.035	0.079
8	C	-0.110	-0.127	0.357	-0.142
9	H	0.146	0.119	0.041	0.127
10	H	0.148	0.101	0.043	0.106

	x	y	z	Total
	-0.851	1.647	0.671	1.971
CHELPG	-0.853	1.635	0.661	1.959
AIM	0.526	-1.286	-0.517	1.483
ESP	-0.856	1.631	0.663	1.958

	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>	75.068
(<r²>)^1/2	8.664

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

using model chemistry: G3B3

States and conformations

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