All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-192.643271
Energy at 298.15K
HF Energy	-191.974635
Nuclear repulsion energy	128.338572

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 CCD/TZVP

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	3129	2966	23.10
2	A1	3091	2931	1.78
3	A1	1584	1502	0.00
4	A1	1528	1448	3.41
5	A1	1433	1359	4.57
6	A1	1077	1021	9.83
7	A1	964	914	28.90
8	A1	834	791	2.78
9	A2	3138	2974	0.00
10	A2	1253	1188	0.00
11	A2	1198	1136	0.00
12	A2	856	811	0.00
13	B1	3190	3025	40.34
14	B1	3136	2973	62.54
15	B1	1224	1160	0.42
16	B1	1188	1126	3.57
17	B1	787	746	0.01
18	B1	39i	37i	4.11
19	B2	3083	2923	134.86
20	B2	1554	1473	2.41
21	B2	1364	1293	0.18
22	B2	1296	1228	13.05
23	B2	1085	1028	94.05
24	B2	967	917	3.50

Unscaled Zero Point Vibrational Energy (zpe) 19458.6 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 18446.7 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 CCD/TZVP

A	B	C
0.40611	0.39270	0.22529

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

Geometric Data calculated at CCD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.070
C2	0.000	0.000	-1.077
C3	0.000	1.033	0.065
C4	0.000	-1.033	0.065
H5	0.890	0.000	-1.703
H6	-0.890	0.000	-1.703
H7	0.892	1.658	0.133
H8	-0.892	1.658	0.133
H9	-0.892	-1.658	0.133
H10	0.892	-1.658	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1475	1.4415	1.4415	2.9123	2.9123	2.1035	2.1035	2.1035	2.1035
C2	2.1475		1.5401	1.5401	1.0880	1.0880	2.2383	2.2383	2.2383	2.2383
C3	1.4415	1.5401		2.0663	2.2325	2.2325	1.0915	1.0915	2.8363	2.8363
C4	1.4415	1.5401	2.0663		2.2325	2.2325	2.8363	2.8363	1.0915	1.0915
H5	2.9123	1.0880	2.2325	2.2325		1.7805	2.4736	3.0488	3.0488	2.4736
H6	2.9123	1.0880	2.2325	2.2325	1.7805		3.0488	2.4736	2.4736	3.0488
H7	2.1035	2.2383	1.0915	2.8363	2.4736	3.0488		1.7842	3.7661	3.3167
H8	2.1035	2.2383	1.0915	2.8363	3.0488	2.4736	1.7842		3.3167	3.7661
H9	2.1035	2.2383	2.8363	1.0915	3.0488	2.4736	3.7661	3.3167		1.7842
H10	2.1035	2.2383	2.8363	1.0915	2.4736	3.0488	3.3167	3.7661	1.7842

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.087		O1	C3	H7	111.542
O1	C3	H8	111.542		O1	C4	C2	92.087
O1	C4	H9	111.542		O1	C4	H10	111.542
C2	C3	H7	115.488		C2	C3	H8	115.488
C2	C4	H9	115.488		C2	C4	H10	115.488
C3	O1	C4	91.565		C3	C2	C4	84.261
C3	C2	H5	115.233		C3	C2	H6	115.233
C4	C2	H5	115.233		C4	C2	H6	115.233
H5	C2	H6	109.825		H7	C3	H8	109.639
H9	C4	H10	109.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-192.643280
Energy at 298.15K	-192.650550
HF Energy	-191.974496
Nuclear repulsion energy	128.395054

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 CCD/TZVP

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'	3190	3024	40.53
2	A'	3138	2975	53.77
3	A'	3127	2965	24.82
4	A'	3089	2928	10.40
5	A'	1583	1501	0.03
6	A'	1527	1447	3.30
7	A'	1432	1358	4.49
8	A'	1227	1163	0.28
9	A'	1191	1129	4.01
10	A'	1077	1021	10.09
11	A'	962	912	28.00
12	A'	852	808	4.08
13	A'	767	727	0.12
14	A'	55	52	4.20
15	A"	3139	2976	7.09
16	A"	3081	2921	125.58
17	A"	1553	1472	2.33
18	A"	1363	1292	0.12
19	A"	1296	1229	12.17
20	A"	1250	1185	0.66
21	A"	1197	1135	0.45
22	A"	1082	1026	92.17
23	A"	966	916	2.86
24	A"	855	811	0.33

Unscaled Zero Point Vibrational Energy (zpe) 19497.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 18484.0 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 CCD/TZVP

A	B	C
0.40625	0.39283	0.22600

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

Geometric Data calculated at CCD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.118	-1.063	0.000
C2	-0.031	1.076	0.000
C3	-0.031	-0.067	1.032
C4	-0.031	-0.067	-1.032
H5	0.873	1.681	0.000
H6	-0.908	1.721	0.000
H7	0.802	-0.088	1.735
H8	-0.973	-0.190	1.572
H9	0.802	-0.088	-1.735
H10	-0.973	-0.190	-1.572

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1442	1.4416	1.4416	2.8458	2.9668	2.1043	2.1032	2.1043	2.1032
C2	2.1442		1.5397	1.5397	1.0882	1.0879	2.2496	2.2272	2.2496	2.2272
C3	1.4416	1.5397		2.0630	2.2219	2.2425	1.0908	1.0924	2.8894	2.7715
C4	1.4416	1.5397	2.0630		2.2219	2.2425	2.8894	2.7715	1.0908	1.0924
H5	2.8458	1.0882	2.2219	2.2219		1.7814	2.4789	3.0624	2.4789	3.0624
H6	2.9668	1.0879	2.2425	2.2425	1.7814		3.0342	2.4754	3.0342	2.4754
H7	2.1043	2.2496	1.0908	2.8894	2.4789	3.0342		1.7847	3.4700	3.7547
H8	2.1032	2.2272	1.0924	2.7715	3.0624	2.4754	1.7847		3.7547	3.1448
H9	2.1043	2.2496	2.8894	1.0908	2.4789	3.0342	3.4700	3.7547		1.7847
H10	2.1032	2.2272	2.7715	1.0924	3.0624	2.4754	3.7547	3.1448	1.7847

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.922		O1	C3	H7	111.648
O1	C3	H8	111.457		O1	C4	C2	91.922
O1	C4	H9	111.648		O1	C4	H10	111.457
C2	C3	H7	116.524		C2	C3	H8	114.530
C2	C4	H9	116.524		C2	C4	H10	114.530
C3	O1	C4	91.376		C3	C2	C4	84.124
C3	C2	H5	114.361		C3	C2	H6	116.109
C4	C2	H5	114.361		C4	C2	H6	116.109
H5	C2	H6	109.895		H7	C3	H8	109.672
H9	C4	H10	109.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability