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	hartrees
Energy at 0K	-193.108513
Energy at 298.15K	-193.115398
Nuclear repulsion energy	124.387345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3047	40.01
2	A	3134	3003	34.15
3	A	3113	2982	24.13
4	A	3106	2976	15.35
5	A	3098	2968	29.19
6	A	3050	2922	18.60
7	A	1560	1494	4.97
8	A	1527	1463	4.74
9	A	1514	1450	3.63
10	A	1463	1402	19.98
11	A	1429	1369	4.44
12	A	1305	1250	4.02
13	A	1199	1148	1.46
14	A	1173	1124	5.33
15	A	1159	1110	0.88
16	A	1140	1092	7.01
17	A	1047	1003	7.25
18	A	985	944	14.69
19	A	913	874	2.63
20	A	856	820	35.80
21	A	782	750	6.82
22	A	410	393	4.39
23	A	364	349	3.64
24	A	212	203	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: B3LYPultrafine/6-31G*

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	-0.442
2	C	-0.464
3	H	0.158
4	H	0.162
5	H	0.150
6	C	0.111
7	H	0.140
8	C	-0.110
9	H	0.146
10	H	0.148

	x	y	z	Total
	-0.851	1.647	0.671	1.971
CHELPG
AIM
ESP

	x	y	z
x	5.801	0.534	-0.130
y	0.534	4.447	-0.270
z	-0.130	-0.270	4.644

<r²>	75.068
(<r²>)^1/2	8.664

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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