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	hartrees
Energy at 0K	-1918.308291
Energy at 298.15K
HF Energy	-1918.308291
Nuclear repulsion energy	532.236665

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'	3124	2994	5.61	93.15	0.04	0.07
2	A'	1435	1375	8.16	4.77	0.75	0.85
3	A'	1295	1241	7.79	3.42	0.43	0.60
4	A'	1093	1048	11.87	2.23	0.24	0.38
5	A'	822	788	33.78	22.82	0.41	0.58
6	A'	764	732	139.75	1.48	0.19	0.31
7	A'	561	538	18.36	13.35	0.04	0.08
8	A'	386	370	2.11	10.04	0.11	0.20
9	A'	311	298	0.87	2.54	0.73	0.85
10	A'	241	231	0.02	1.90	0.60	0.75
11	A'	151	145	0.56	0.56	0.53	0.69
12	A"	3203	3070	0.41	43.84	0.75	0.86
13	A"	1212	1162	13.47	1.68	0.75	0.86
14	A"	963	923	51.21	1.29	0.75	0.86
15	A"	724	694	89.30	5.37	0.75	0.86
16	A"	336	322	1.32	1.52	0.75	0.86
17	A"	245	234	0.75	1.17	0.75	0.86
18	A"	107	103	1.02	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.283	0.000
C2	-1.260	0.372	0.000
Cl3	-2.054	-1.218	0.000
Cl4	0.864	1.972	0.000
Cl5	0.864	-0.546	1.454
Cl6	0.864	-0.546	-1.454
H7	-1.575	0.910	0.899
H8	-1.575	0.910	-0.899

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5251	2.7606	1.7933	1.7783	1.7783	2.1395	2.1395
C2	1.5251		1.7780	2.6591	2.7329	2.7329	1.0934	1.0934
Cl3	2.7606	1.7780		4.3239	3.3292	3.3292	2.3591	2.3591
Cl4	1.7933	2.6591	4.3239		2.9076	2.9076	2.8082	2.8082
Cl5	1.7783	2.7329	3.3292	2.9076		2.9079	2.8943	3.6881
Cl6	1.7783	2.7329	3.3292	2.9076	2.9079		3.6881	2.8943
H7	2.1395	1.0934	2.3591	2.8082	2.8943	3.6881		1.7971
H8	2.1395	1.0934	2.3591	2.8082	3.6881	2.8943	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.171	C1	C2	H7	108.458
C1	C2	H8	108.458	C2	C1	Cl4	106.233
C2	C1	Cl5	111.413	C2	C1	Cl6	111.413
Cl3	C2	H7	108.114	Cl3	C2	H8	108.114
Cl4	C1	Cl5	108.993	Cl4	C1	Cl6	108.993
Cl5	C1	Cl6	109.689	H7	C2	H8	110.533

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: mPW1PW91/aug-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	-0.829
2	C	0.489
3	Cl	0.004
4	Cl	0.092
5	Cl	0.092
6	Cl	0.092
7	H	0.031
8	H	0.031

	x	y	z	Total
	-0.744	1.235	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	11.556	1.209	0.000
y	1.209	12.682	0.000
z	0.000	0.000	11.491

<r²>	341.554
(<r²>)^1/2	18.481

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)