All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-192.606953
Energy at 298.15K
HF Energy	-191.933159
Nuclear repulsion energy	127.031919

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3095	2998	26.45
2	A1	3055	2959	0.66
3	A1	1540	1492	0.00
4	A1	1490	1443	2.49
5	A1	1368	1325	2.58
6	A1	1048	1016	4.57
7	A1	929	900	32.59
8	A1	813	788	5.83
9	A2	3102	3005	0.00
10	A2	1230	1192	0.00
11	A2	1153	1117	0.00
12	A2	829	803	0.00
13	B1	3156	3057	40.41
14	B1	3099	3002	56.67
15	B1	1194	1157	0.18
16	B1	1139	1104	2.36
17	B1	758	734	0.02
18	B1	66i	64i	4.30
19	B2	3048	2953	141.47
20	B2	1512	1465	1.63
21	B2	1304	1263	0.40
22	B2	1255	1216	4.63
23	B2	1032	999	87.15
24	B2	952	922	9.05

Unscaled Zero Point Vibrational Energy (zpe) 19016.9 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 18421.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/aug-cc-pVDZ

A	B	C
0.39571	0.38724	0.22092

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.079
C2	0.000	0.000	-1.082
C3	0.000	1.047	0.062
C4	0.000	-1.047	0.062
H5	0.899	0.000	-1.715
H6	-0.899	0.000	-1.715
H7	0.902	1.679	0.136
H8	-0.902	1.679	0.136
H9	-0.902	-1.679	0.136
H10	0.902	-1.679	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1608	1.4599	1.4599	2.9350	2.9350	2.1261	2.1261	2.1261	2.1261
C2	2.1608		1.5509	1.5509	1.0998	1.0998	2.2618	2.2618	2.2618	2.2618
C3	1.4599	1.5509		2.0948	2.2501	2.2501	1.1037	1.1037	2.8724	2.8724
C4	1.4599	1.5509	2.0948		2.2501	2.2501	2.8724	2.8724	1.1037	1.1037
H5	2.9350	1.0998	2.2501	2.2501		1.7989	2.4989	3.0807	3.0807	2.4989
H6	2.9350	1.0998	2.2501	2.2501	1.7989		3.0807	2.4989	2.4989	3.0807
H7	2.1261	2.2618	1.1037	2.8724	2.4989	3.0807		1.8046	3.8115	3.3572
H8	2.1261	2.2618	1.1037	2.8724	3.0807	2.4989	1.8046		3.3572	3.8115
H9	2.1261	2.2618	2.8724	1.1037	3.0807	2.4989	3.8115	3.3572		1.8046
H10	2.1261	2.2618	2.8724	1.1037	2.4989	3.0807	3.3572	3.8115	1.8046

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.677		O1	C3	H7	111.307
O1	C3	H8	111.307		O1	C4	C2	91.677
O1	C4	H9	111.307		O1	C4	H10	111.307
C2	C3	H7	115.846		C2	C3	H8	115.846
C2	C4	H9	115.846		C2	C4	H10	115.846
C3	O1	C4	91.687		C3	C2	C4	84.960
C3	C2	H5	115.114		C3	C2	H6	115.114
C4	C2	H5	115.114		C4	C2	H6	115.114
H5	C2	H6	109.733		H7	C3	H8	109.677
H9	C4	H10	109.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-192.607008
Energy at 298.15K	-192.614274
HF Energy	-191.932952
Nuclear repulsion energy	127.147481

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3155	3056	41.26
2	A'	3106	3009	41.40
3	A'	3092	2995	27.87
4	A'	3050	2954	18.47
5	A'	1539	1491	0.04
6	A'	1489	1442	2.48
7	A'	1367	1324	2.46
8	A'	1198	1161	0.15
9	A'	1146	1110	3.04
10	A'	1050	1017	5.37
11	A'	927	898	29.77
12	A'	843	817	8.73
13	A'	727	704	0.49
14	A'	91	88	4.46
15	A"	3107	3010	14.17
16	A"	3043	2948	122.40
17	A"	1511	1463	1.54
18	A"	1304	1263	0.43
19	A"	1260	1220	3.56
20	A"	1223	1184	1.44
21	A"	1150	1114	0.33
22	A"	1025	993	84.62
23	A"	952	922	6.86
24	A"	827	802	0.80

Unscaled Zero Point Vibrational Energy (zpe) 19090.3 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 18492.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/aug-cc-pVDZ

A	B	C
0.39626	0.38724	0.22233

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.169	-1.064	0.000
C2	-0.046	1.080	0.000
C3	-0.046	-0.066	1.044
C4	-0.046	-0.066	-1.044
H5	0.878	1.676	0.000
H6	-0.921	1.746	0.000
H7	0.771	-0.072	1.784
H8	-1.013	-0.225	1.553
H9	0.771	-0.072	-1.784
H10	-1.013	-0.225	-1.553

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1551	1.4601	1.4601	2.8311	3.0145	2.1283	2.1248	2.1283	2.1248
C2	2.1551		1.5500	1.5500	1.1001	1.0999	2.2754	2.2476	2.2754	2.2476
C3	1.4601	1.5500		2.0872	2.2315	2.2670	1.1024	1.1051	2.9433	2.7757
C4	1.4601	1.5500	2.0872		2.2315	2.2670	2.9433	2.7757	1.1024	1.1051
H5	2.8311	1.1001	2.2315	2.2315		1.8009	2.5004	3.0997	2.5004	3.0997
H6	3.0145	1.0999	2.2670	2.2670	1.8009		3.0581	2.5114	3.0581	2.5114
H7	2.1283	2.2754	1.1024	2.9433	2.5004	3.0581		1.8057	3.5683	3.7874
H8	2.1248	2.2476	1.1051	2.7757	3.0997	2.5114	1.8057		3.7874	3.1061
H9	2.1283	2.2754	2.9433	1.1024	2.5004	3.0581	3.5683	3.7874		1.8057
H10	2.1248	2.2476	2.7757	1.1051	3.0997	2.5114	3.7874	3.1061	1.8057

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.392		O1	C3	H7	111.550
O1	C3	H8	111.095		O1	C4	C2	91.392
O1	C4	H9	111.550		O1	C4	H10	111.095
C2	C3	H7	117.151		C2	C3	H8	114.639
C2	C4	H9	117.151		C2	C4	H10	114.639
C3	O1	C4	91.244		C3	C2	C4	84.644
C3	C2	H5	113.635		C3	C2	H6	116.603
C4	C2	H5	113.635		C4	C2	H6	116.603
H5	C2	H6	109.888		H7	C3	H8	109.766
H9	C4	H10	109.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability