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	hartrees
Energy at 0K	-72.191819
Energy at 298.15K
HF Energy	-72.191819
Nuclear repulsion energy	123.512620

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'	3098	3003	7.29	98.03	0.06	0.11
2	A'	1466	1421	4.94	7.21	0.75	0.85
3	A'	1321	1280	18.64	4.16	0.62	0.77
4	A'	1049	1017	14.48	3.87	0.15	0.26
5	A'	790	766	38.71	26.43	0.43	0.60
6	A'	723	701	166.45	0.67	0.03	0.06
7	A'	534	517	25.13	10.95	0.09	0.16
8	A'	368	356	2.61	12.72	0.15	0.26
9	A'	298	289	1.18	5.13	0.75	0.85
10	A'	233	225	0.02	3.81	0.70	0.82
11	A'	147	143	0.76	0.77	0.65	0.79
12	A"	3171	3074	0.50	58.93	0.75	0.86
13	A"	1231	1193	12.14	4.92	0.75	0.86
14	A"	969	939	56.32	1.62	0.75	0.86
15	A"	700	678	119.32	6.40	0.75	0.86
16	A"	326	316	1.50	3.20	0.75	0.86
17	A"	235	228	0.66	2.43	0.75	0.86
18	A"	107	104	1.09	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.280	0.000
C2	-1.267	0.381	0.000
Cl3	-2.104	-1.223	0.000
Cl4	0.880	2.002	0.000
Cl5	0.880	-0.560	1.479
Cl6	0.880	-0.560	-1.479
H7	-1.581	0.919	0.896
H8	-1.581	0.919	-0.896

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5452	2.8141	1.8249	1.8055	1.8055	2.1576	2.1576
C2	1.5452		1.8095	2.6902	2.7718	2.7718	1.0917	1.0917
Cl3	2.8141	1.8095		4.3938	3.3956	3.3956	2.3809	2.3809
Cl4	1.8249	2.6902	4.3938		2.9583	2.9583	2.8339	2.8339
Cl5	1.8055	2.7718	3.3956	2.9583		2.9578	2.9299	3.7265
Cl6	1.8055	2.7718	3.3956	2.9583	2.9578		3.7265	2.9299
H7	2.1576	1.0917	2.3809	2.8339	2.9299	3.7265		1.7927
H8	2.1576	1.0917	2.3809	2.8339	3.7265	2.9299	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.803	C1	C2	H7	108.596
C1	C2	H8	108.596	C2	C1	Cl4	105.629
C2	C1	Cl5	111.397	C2	C1	Cl6	111.397
Cl3	C2	H7	107.722	Cl3	C2	H8	107.722
Cl4	C1	Cl5	109.149	Cl4	C1	Cl6	109.149
Cl5	C1	Cl6	109.992	H7	C2	H8	110.393

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

using model chemistry: B3LYP/CEP-121G*

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	-0.054
2	C	-0.363
3	Cl	-0.063
4	Cl	-0.009
5	Cl	0.008
6	Cl	0.008
7	H	0.236
8	H	0.236

	x	y	z	Total
	-0.723	1.297	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	9.458	1.362	0.000
y	1.362	11.317	0.000
z	0.000	0.000	9.728

<r²>	174.033
(<r²>)^1/2	13.192

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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