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	hartrees
Energy at 0K	-500.151983
Energy at 298.15K	-500.154947
HF Energy	-500.151983
Nuclear repulsion energy	51.521478

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	3091	3091	22.65	141.72	0.00	0.00
2	A₁	1383	1383	10.44	0.78	0.37	0.54
3	A₁	753	753	25.53	12.11	0.28	0.43
4	E	3193	3193	4.83	55.96	0.75	0.86
4	E	3193	3193	4.83	55.96	0.75	0.86
5	E	1484	1484	6.45	8.19	0.75	0.86
5	E	1484	1484	6.45	8.19	0.75	0.86
6	E	1033	1033	3.16	2.69	0.75	0.86
6	E	1033	1033	3.16	2.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.121
Cl2	0.000	0.000	0.654
H3	0.000	1.029	-1.467
H4	0.891	-0.514	-1.467
H5	-0.891	-0.514	-1.467

	C1	Cl2	H3	H4	H5
C1		1.7753	1.0851	1.0851	1.0851
Cl2	1.7753		2.3574	2.3574	2.3574
H3	1.0851	2.3574		1.7815	1.7815
H4	1.0851	2.3574	1.7815		1.7815
H5	1.0851	2.3574	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.589	Cl2	C1	H4	108.589
Cl2	C1	H5	108.589	H3	C1	H4	110.339
H3	C1	H5	110.339	H4	C1	H5	110.339

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.219
2	Cl	-0.163
3	H	0.127
4	H	0.127
5	H	0.127

	x	y	z	Total
	0.000	0.000	-1.910	1.910
CHELPG
AIM
ESP

<r²>	36.403
(<r²>)^1/2	6.033

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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