CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-650.527075
Energy at 298.15K	-650.533173
HF Energy	-650.527075
Nuclear repulsion energy	216.460901

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3062	18.78
2	A	3091	3032	4.30
3	A	3059	3001	10.10
4	A	3031	2973	16.70
5	A	3026	2969	6.53
6	A	1507	1479	4.43
7	A	1446	1419	11.00
8	A	1415	1388	2.58
9	A	1275	1251	20.14
10	A	1246	1223	4.20
11	A	1182	1159	4.01
12	A	1139	1117	1.77
13	A	1104	1083	7.01
14	A	1098	1077	1.51
15	A	1040	1020	0.27
16	A	981	963	26.31
17	A	903	886	27.83
18	A	858	841	3.10
19	A	836	820	10.48
20	A	767	753	51.10
21	A	407	400	0.31
22	A	366	359	3.74
23	A	203	199	11.93
24	A	87	85	6.15
1	A	3120	3061	18.82
2	A	3091	3032	4.28
3	A	3059	3001	10.12
4	A	3030	2973	16.85
5	A	3026	2969	6.38
6	A	1508	1479	4.42
7	A	1446	1419	11.01
8	A	1415	1388	2.59
9	A	1275	1251	20.14
10	A	1246	1223	4.19
11	A	1182	1159	4.01
12	A	1139	1117	1.76
13	A	1104	1083	7.01
14	A	1098	1077	1.53
15	A	1040	1020	0.27
16	A	981	963	26.30
17	A	903	886	27.84
18	A	858	841	3.09
19	A	836	821	10.46
20	A	767	753	51.13
21	A	408	400	0.30
22	A	366	359	3.76
23	A	203	199	11.92
24	A	87	86	6.15

Unscaled Zero Point Vibrational Energy (zpe) 33188.3 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 32557.7 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 SVWN/6-31G*

A	B	C
0.44297	0.06820	0.06357

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	-0.714	-0.267
Cl2	-1.873	0.227	0.034
C3	0.761	-0.119	0.473
C4	1.639	0.841	-0.193
O5	2.033	-0.512	-0.012
H6	-0.178	-0.709	-1.350
H7	-0.582	-1.751	0.053
H8	0.658	-0.077	1.569
H9	1.411	1.139	-1.228
H10	2.186	1.583	0.406
C1	-0.386	-0.715	-0.266
Cl2	-1.872	0.227	0.034
C3	0.761	-0.119	0.473
C4	1.638	0.842	-0.192
O5	2.033	-0.511	-0.014
H6	-0.178	-0.710	-1.349
H7	-0.582	-1.751	0.054
H8	0.659	-0.079	1.569
H9	1.409	1.141	-1.227
H10	2.186	1.583	0.407

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	O5	H6	H7	H8	H9	H10	C11	Cl12	C13	C14	O15	H16	H17	H18	H19	H20
C1		1.7849	1.4889	2.5546	2.4410	1.1028	1.1022	2.2058	2.7554	3.5139	0.0007	1.7847	1.4890	2.5542	2.4410	1.1023	1.1028	2.2063	2.7547	3.5137
Cl2	1.7849		2.6918	3.5717	3.9751	2.3793	2.3620	2.9753	3.6342	4.2955	1.7851	0.0004	2.6922	3.5709	3.9750	2.3795	2.3620	2.9769	3.6323	4.2950
C3	1.4889	2.6918		1.4615	1.4173	2.1335	2.1547	1.1018	2.2134	2.2207	1.4889	2.6915	0.0009	1.4610	1.4177	2.1331	2.1551	1.1021	2.2129	2.2204
C4	2.5546	3.5717	1.4615		1.4210	2.6541	3.4222	2.2159	1.1010	1.0994	2.5549	3.5714	1.4620	0.0011	1.4203	2.6541	3.4229	2.2166	1.1008	1.0996
O5	2.4410	3.9751	1.4173	1.4210		2.5918	2.8944	2.1402	2.1427	2.1412	2.4410	3.9748	1.4170	1.4215	0.0014	2.5913	2.8950	2.1393	2.1439	2.1415
H6	1.1028	2.3793	2.1335	2.6541	2.5918		1.7931	3.1012	2.4412	3.7321	1.1033	2.3791	2.1336	2.6540	2.5912	0.0010	1.7941	3.1016	2.4411	3.7322
H7	1.1022	2.3620	2.1547	3.4222	2.8944	1.7931		2.5762	3.7374	4.3475	1.1016	2.3620	2.1543	3.4219	2.8947	1.7923	0.0010	2.5757	3.7371	4.3473
H8	2.2058	2.9753	1.1018	2.2159	2.1402	3.1012	2.5762		3.1419	2.5383	2.2056	2.9752	1.1015	2.2152	2.1410	3.1007	2.5762	0.0026	3.1410	2.5376
H9	2.7554	3.6342	2.2134	1.1010	2.1427	2.4412	3.7374	3.1419		1.8626	2.7559	3.6338	2.2141	1.1013	2.1416	2.4415	3.7382	3.1430	0.0028	1.8631
H10	3.5139	4.2955	2.2207	1.0994	2.1412	3.7321	4.3475	2.5383	1.8626		3.5142	4.2952	2.2212	1.0992	2.1409	3.7321	4.3480	2.5392	1.8621	0.0011
C11	0.0007	1.7851	1.4889	2.5549	2.4410	1.1033	1.1016	2.2056	2.7559	3.5142		1.7849	1.4889	2.5545	2.4410	1.1028	1.1022	2.2060	2.7552	3.5140
Cl12	1.7847	0.0004	2.6915	3.5714	3.9748	2.3791	2.3620	2.9752	3.6338	4.2952	1.7849		2.6919	3.5706	3.9748	2.3793	2.3620	2.9768	3.6320	4.2947
C13	1.4890	2.6922	0.0009	1.4620	1.4170	2.1336	2.1543	1.1015	2.2141	2.2212	1.4889	2.6919		1.4615	1.4174	2.1333	2.1548	1.1018	2.2135	2.2208
C14	2.5542	3.5709	1.4610	0.0011	1.4215	2.6540	3.4219	2.2152	1.1013	1.0992	2.5545	3.5706	1.4615		1.4208	2.6540	3.4226	2.2160	1.1011	1.0994
O15	2.4410	3.9750	1.4177	1.4203	0.0014	2.5912	2.8947	2.1410	2.1416	2.1409	2.4410	3.9748	1.4174	1.4208		2.5907	2.8954	2.1401	2.1428	2.1412
H16	1.1023	2.3795	2.1331	2.6541	2.5913	0.0010	1.7923	3.1007	2.4415	3.7321	1.1028	2.3793	2.1333	2.6540	2.5907		1.7932	3.1011	2.4414	3.7322
H17	1.1028	2.3620	2.1551	3.4229	2.8950	1.7941	0.0010	2.5762	3.7382	4.3480	1.1022	2.3620	2.1548	3.4226	2.8954	1.7932		2.5757	3.7379	4.3478
H18	2.2063	2.9769	1.1021	2.2166	2.1393	3.1016	2.5757	0.0026	3.1430	2.5392	2.2060	2.9768	1.1018	2.2160	2.1401	3.1011	2.5757		3.1421	2.5385
H19	2.7547	3.6323	2.2129	1.1008	2.1439	2.4411	3.7371	3.1410	0.0028	1.8621	2.7552	3.6320	2.2135	1.1011	2.1428	2.4414	3.7379	3.1421		1.8626
H20	3.5137	4.2950	2.2204	1.0996	2.1415	3.7322	4.3473	2.5376	1.8631	0.0011	3.5140	4.2947	2.2208	1.0994	2.1412	3.7322	4.3478	2.5385	1.8626

picture of Oxirane, (chloromethyl)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.960	C1	C3	C4	119.951
C1	C3	O5	114.235	C1	C3	O5	114.238
C1	C3	H8	115.935	C1	C3	H8	115.947
Cl2	C1	C3	110.298	Cl2	C1	C3	110.288
Cl2	C1	H6	108.652	Cl2	C1	H6	108.652
Cl2	C1	H7	107.422	Cl2	C1	H7	107.428
C3	C1	H6	109.916	C3	C1	H6	109.900
C3	C1	H7	111.655	C3	C1	H7	111.652
C3	C4	O5	58.887	C3	C4	O5	58.890
C3	C4	H9	118.813	C3	C4	H9	118.815
C3	C4	H10	119.596	C3	C4	H10	119.603
C3	O5	C4	61.986	C3	O5	C4	61.983
C4	C3	O5	59.130	C4	C3	O5	59.124
C4	C3	H8	118.982	C4	C3	H8	118.979
O5	C3	H8	115.765	O5	C3	H8	115.757
O5	C4	H9	115.766	O5	C4	H9	115.761
O5	C4	H10	115.745	O5	C4	H10	115.751
H6	C1	H7	108.830	H6	C1	H7	108.819
H9	C4	H10	115.664	H9	C4	H10	115.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.484
2	Cl	-0.048
3	C	0.065
4	C	-0.187
5	O	-0.370
6	H	0.226
7	H	0.236
8	H	0.191
9	H	0.182
10	H	0.187
1	C	-0.484
2	Cl	-0.048
3	C	0.065
4	C	-0.187
5	O	-0.370
6	H	0.226
7	H	0.236
8	H	0.191
9	H	0.182
10	H	0.187

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.498	0.320	-0.105	0.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.593	4.160	0.322
y	4.160	-34.984	-0.156
z	0.322	-0.156	-34.695

Traceless
	x	y	z
x	-7.753	4.160	0.322
y	4.160	3.660	-0.156
z	0.322	-0.156	4.094

Polar
3z²-r²	8.187
x²-y²	-7.609
xy	4.160
xz	0.322
yz	-0.156

Primitive
	x	y	z
x	-42.595	4.158	0.329
y	4.158	-34.980	-0.160
z	0.329	-0.160	-34.696

Traceless
	x	y	z
x	-7.757	4.158	0.329
y	4.158	3.665	-0.160
z	0.329	-0.160	4.091

Polar
3z²-r²	8.183
x²-y²	-7.615
xy	4.158
xz	0.329
yz	-0.160

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.812	0.212	-0.259
y	0.212	5.905	-0.102
z	-0.259	-0.102	5.446

<r²> (average value of r²) Å²

<r²>	169.788
(<r²>)^1/2	13.030

All results from a given calculation for C₃H₅ClO (Oxirane, (chloromethyl)-)

using model chemistry: SVWN/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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All results from a given calculation for C3H5ClO (Oxirane, (chloromethyl)-)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₃H₅ClO (Oxirane, (chloromethyl)-)