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	hartrees
Energy at 0K	-500.174056
Energy at 298.15K	-500.177021
HF Energy	-500.174056
Nuclear repulsion energy	51.516340

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	3095	2967	23.65	155.51	0.00	0.00
2	A₁	1377	1320	9.83	0.02	0.66	0.80
3	A₁	751	719	25.99	14.77	0.15	0.26
4	E	3196	3063	3.72	52.98	0.75	0.86
4	E	3196	3063	3.72	52.96	0.75	0.86
5	E	1483	1421	6.34	3.99	0.75	0.86
5	E	1483	1421	6.34	3.98	0.75	0.86
6	E	1030	988	2.22	0.54	0.75	0.86
6	E	1030	988	2.22	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.122
Cl2	0.000	0.000	0.655
H3	0.000	1.027	-1.465
H4	0.890	-0.514	-1.465
H5	-0.890	-0.514	-1.465

	C1	Cl2	H3	H4	H5
C1		1.7772	1.0829	1.0829	1.0829
Cl2	1.7772		2.3558	2.3558	2.3558
H3	1.0829	2.3558		1.7791	1.7791
H4	1.0829	2.3558	1.7791		1.7791
H5	1.0829	2.3558	1.7791	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.460	Cl2	C1	H4	108.460
Cl2	C1	H5	108.460	H3	C1	H4	110.464
H3	C1	H5	110.464	H4	C1	H5	110.464

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.767
2	Cl	-0.166
3	H	0.311
4	H	0.311
5	H	0.311

	x	y	z	Total
	0.000	0.000	-1.937	1.937
CHELPG
AIM
ESP

<r²>	36.495
(<r²>)^1/2	6.041

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)