All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-192.549828
Energy at 298.15K
HF Energy	-191.947971
Nuclear repulsion energy	128.163382

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 MP2/6-311G*

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	3130	2975	22.98
2	A1	3085	2932	2.05
3	A1	1588	1509	0.14
4	A1	1533	1457	5.62
5	A1	1413	1343	1.60
6	A1	1075	1022	5.09
7	A1	955	908	31.05
8	A1	816	775	4.01
9	A2	3139	2983	0.00
10	A2	1265	1202	0.00
11	A2	1193	1133	0.00
12	A2	858	816	0.00
13	B1	3200	3041	33.26
14	B1	3137	2981	73.03
15	B1	1222	1161	0.55
16	B1	1173	1115	2.90
17	B1	782	743	0.17
18	B1	56i	54i	3.03
19	B2	3077	2924	142.41
20	B2	1560	1482	1.14
21	B2	1340	1274	0.33
22	B2	1281	1218	15.63
23	B2	1070	1017	88.81
24	B2	978	929	5.85

Unscaled Zero Point Vibrational Energy (zpe) 19406.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18442.3 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 MP2/6-311G*

A	B	C
0.40637	0.39060	0.22479

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.075
C2	0.000	0.000	-1.079
C3	0.000	1.032	0.063
C4	0.000	-1.032	0.063
H5	0.892	0.000	-1.706
H6	-0.892	0.000	-1.706
H7	0.894	1.660	0.131
H8	-0.894	1.660	0.131
H9	-0.894	-1.660	0.131
H10	0.894	-1.660	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1536	1.4451	1.4451	2.9203	2.9203	2.1084	2.1084	2.1084	2.1084
C2	2.1536		1.5390	1.5390	1.0903	1.0903	2.2400	2.2400	2.2400	2.2400
C3	1.4451	1.5390		2.0637	2.2337	2.2337	1.0946	1.0946	2.8371	2.8371
C4	1.4451	1.5390	2.0637		2.2337	2.2337	2.8371	2.8371	1.0946	1.0946
H5	2.9203	1.0903	2.2337	2.2337		1.7837	2.4757	3.0525	3.0525	2.4757
H6	2.9203	1.0903	2.2337	2.2337	1.7837		3.0525	2.4757	2.4757	3.0525
H7	2.1084	2.2400	1.0946	2.8371	2.4757	3.0525		1.7877	3.7706	3.3198
H8	2.1084	2.2400	1.0946	2.8371	3.0525	2.4757	1.7877		3.3198	3.7706
H9	2.1084	2.2400	2.8371	1.0946	3.0525	2.4757	3.7706	3.3198		1.7877
H10	2.1084	2.2400	2.8371	1.0946	2.4757	3.0525	3.3198	3.7706	1.7877

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.335		O1	C3	H7	111.492
O1	C3	H8	111.492		O1	C4	C2	92.335
O1	C4	H9	111.492		O1	C4	H10	111.492
C2	C3	H7	115.510		C2	C3	H8	115.510
C2	C4	H9	115.510		C2	C4	H10	115.510
C3	O1	C4	91.125		C3	C2	C4	84.206
C3	C2	H5	115.265		C3	C2	H6	115.265
C4	C2	H5	115.265		C4	C2	H6	115.265
H5	C2	H6	109.765		H7	C3	H8	109.498
H9	C4	H10	109.498

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-192.549871
Energy at 298.15K	-192.557163
HF Energy	-191.947636
Nuclear repulsion energy	128.287964

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 MP2/6-311G*

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'	3199	3040	33.91
2	A'	3141	2985	56.84
3	A'	3128	2972	25.47
4	A'	3079	2926	19.62
5	A'	1586	1507	0.19
6	A'	1531	1455	5.35
7	A'	1410	1340	1.47
8	A'	1226	1165	0.31
9	A'	1178	1119	3.51
10	A'	1077	1023	5.86
11	A'	953	905	29.05
12	A'	854	811	6.55
13	A'	740	703	0.76
14	A'	82	78	3.50
15	A"	3142	2986	12.68
16	A"	3072	2919	124.58
17	A"	1557	1480	0.98
18	A"	1339	1272	0.14
19	A"	1287	1223	11.10
20	A"	1252	1190	4.58
21	A"	1188	1129	0.74
22	A"	1063	1010	85.33
23	A"	977	928	3.64
24	A"	856	814	1.05

Unscaled Zero Point Vibrational Energy (zpe) 19457.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18490.3 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 MP2/6-311G*

A	B	C
0.40682	0.39072	0.22633

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.174	-1.059	0.000
C2	-0.047	1.077	0.000
C3	-0.047	-0.068	1.028
C4	-0.047	-0.068	-1.028
H5	0.870	1.667	0.000
H6	-0.914	1.737	0.000
H7	0.758	-0.070	1.768
H8	-1.009	-0.219	1.531
H9	0.758	-0.070	-1.768
H10	-1.009	-0.219	-1.531

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1470	1.4452	1.4452	2.8133	3.0006	2.1085	2.1091	2.1085	2.1091
C2	2.1470		1.5381	1.5381	1.0905	1.0905	2.2558	2.2245	2.2558	2.2245
C3	1.4452	1.5381		2.0560	2.2148	2.2509	1.0935	1.0960	2.9096	2.7380
C4	1.4452	1.5381	2.0560		2.2148	2.2509	2.9096	2.7380	1.0935	1.0960
H5	2.8133	1.0905	2.2148	2.2148		1.7860	2.4808	3.0710	2.4808	3.0710
H6	3.0006	1.0905	2.2509	2.2509	1.7860		3.0313	2.4860	3.0313	2.4860
H7	2.1085	2.2558	1.0935	2.9096	2.4808	3.0313		1.7889	3.5361	3.7454
H8	2.1091	2.2245	1.0960	2.7380	3.0710	2.4860	1.7889		3.7454	3.0620
H9	2.1085	2.2558	2.9096	1.0935	2.4808	3.0313	3.5361	3.7454		1.7889
H10	2.1091	2.2245	2.7380	1.0960	3.0710	2.4860	3.7454	3.0620	1.7889

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.003		O1	C3	H7	111.562
O1	C3	H8	111.445		O1	C4	C2	92.003
O1	C4	H9	111.562		O1	C4	H10	111.445
C2	C3	H7	116.997		C2	C3	H8	114.182
C2	C4	H9	116.997		C2	C4	H10	114.182
C3	O1	C4	90.683		C3	C2	C4	83.878
C3	C2	H5	113.737		C3	C2	H6	116.786
C4	C2	H5	113.737		C4	C2	H6	116.786
H5	C2	H6	109.949		H7	C3	H8	109.579
H9	C4	H10	109.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability