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	hartrees
Energy at 0K	-3073.017398
Energy at 298.15K
HF Energy	-3073.017398
Nuclear repulsion energy	216.035808

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'	3047	3047	3.25	108.20	0.04	0.09
2	A'	1357	1357	0.05	8.21	0.62	0.77
3	A'	1176	1176	42.78	0.83	0.08	0.14
4	A'	706	706	104.28	4.36	0.20	0.33
5	A'	585	585	43.94	16.69	0.10	0.17
6	A'	218	218	0.16	4.93	0.35	0.51
7	A"	3141	3141	0.84	51.37	0.75	0.86
8	A"	1091	1091	0.00	1.41	0.75	0.86
9	A"	818	818	2.46	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.033	0.000
Br2	0.848	-0.731	0.000
Cl3	-1.785	0.958	0.000
H4	0.326	1.549	0.915
H5	0.326	1.549	-0.915

	C1	Br2	Cl3	H4	H5
C1		1.9575	1.7861	1.0995	1.0995
Br2	1.9575		3.1281	2.5116	2.5116
Cl3	1.7861	3.1281		2.3746	2.3746
H4	1.0995	2.5116	2.3746		1.8294
H5	1.0995	2.5116	2.3746	1.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.278	Br2	C1	H4	107.123
Br2	C1	H5	107.123	Cl3	C1	H4	108.400
Cl3	C1	H5	108.400	H4	C1	H5	112.600

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	C	-0.380
2	Br	0.313
3	Cl	0.285
4	H	-0.109
5	H	-0.109

	x	y	z	Total
	0.784	1.328	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	9.250	-1.557	0.000
y	-1.557	8.157	0.000
z	0.000	0.000	6.421

<r²>	150.152
(<r²>)^1/2	12.254

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)