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	hartrees
Energy at 0K	-3516.036927
Energy at 298.15K
HF Energy	-3516.036927
Nuclear repulsion energy	394.017449

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'	3207	3078	1.10	69.13	0.28	0.44
2	A'	1230	1180	23.91	7.48	0.72	0.84
3	A'	722	693	132.92	3.86	0.62	0.77
4	A'	620	595	5.67	9.57	0.01	0.02
5	A'	332	319	0.15	8.90	0.26	0.41
6	A'	226	217	0.15	5.13	0.62	0.76
7	A"	1274	1223	13.13	8.70	0.75	0.86
8	A"	722	693	153.28	3.53	0.75	0.86
9	A"	218	209	0.02	4.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	-0.119	0.000
H2	-1.586	0.479	0.000
Br3	0.821	1.100	0.000
Cl4	-0.679	-1.125	1.469
Cl5	-0.679	-1.125	-1.469

	C1	H2	Br3	Cl4	Cl5
C1		1.0864	1.9324	1.7810	1.7810
H2	1.0864		2.4861	2.3570	2.3570
Br3	1.9324	2.4861		3.0592	3.0592
Cl4	1.7810	2.3570	3.0592		2.9384
Cl5	1.7810	2.3570	3.0592	2.9384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.557	H2	C1	Cl4	108.109
H2	C1	Cl5	108.109	Br3	C1	Cl4	110.876
Br3	C1	Cl5	110.876	Cl4	C1	Cl5	111.161

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: PBE1PBE/3-21G*

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	-0.548
2	H	0.349
3	Br	0.057
4	Cl	0.071
5	Cl	0.071

	x	y	z	Total
	-0.754	1.014	0.000	1.263
CHELPG
AIM
ESP

	x	y	z
x	5.377	1.705	0.000
y	1.705	6.685	0.000
z	0.000	0.000	7.179

<r²>	234.180
(<r²>)^1/2	15.303

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)