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	hartrees
Energy at 0K	-1038.346385
Energy at 298.15K	-1038.353270
Nuclear repulsion energy	278.018797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3052	3.24
2	A	3191	3029	10.24
3	A	3178	3017	11.24
4	A	3152	2993	4.31
5	A	3142	2983	4.72
6	A	3094	2937	7.87
7	A	1523	1446	4.29
8	A	1515	1439	10.08
9	A	1504	1428	5.86
10	A	1433	1360	13.92
11	A	1395	1324	1.85
12	A	1337	1269	1.68
13	A	1283	1218	16.71
14	A	1234	1172	21.30
15	A	1168	1109	1.37
16	A	1106	1050	5.36
17	A	1041	988	22.79
18	A	930	883	4.33
19	A	889	844	1.51
20	A	766	728	35.13
21	A	693	658	60.01
22	A	407	386	0.98
23	A	350	332	2.21
24	A	280	266	0.71
25	A	252	239	0.25
26	A	202	192	7.48
27	A	115	109	5.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	-0.674	0.330
Cl2	-2.228	-0.173	-0.078
H3	-0.439	-1.702	-0.007
H4	-0.456	-0.634	1.414
C5	0.453	0.237	-0.342
H6	0.325	0.190	-1.424
Cl7	2.075	-0.492	-0.016
C8	0.425	1.667	0.147
H9	-0.551	2.106	-0.068
H10	0.600	1.710	1.224
H11	1.192	2.259	-0.354

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7921	1.0880	1.0897	1.5174	2.1445	2.6610	2.5454	2.8085	2.7967	3.4829
Cl2	1.7921		2.3544	2.3626	2.7258	2.9086	4.3160	3.2371	2.8296	3.6388	4.2060
H3	1.0880	2.3544		1.7779	2.1610	2.4843	2.7908	3.4816	3.8102	3.7732	4.2981
H4	1.0897	2.3626	1.7779		2.1607	3.0562	2.9102	2.7705	3.1164	2.5775	3.7694
C5	1.5174	2.7258	2.1610	2.1607		1.0903	1.8080	1.5113	2.1396	2.1548	2.1528
H6	2.1445	2.9086	2.4843	3.0562	1.0903		2.3482	2.1580	2.5053	3.0652	2.4857
Cl7	2.6610	4.3160	2.7908	2.9102	1.8080	2.3482		2.7221	3.6950	2.9261	2.9094
C8	2.5454	3.2371	3.4816	2.7705	1.5113	2.1580	2.7221		1.0922	1.0922	1.0903
H9	2.8085	2.8296	3.8102	3.1164	2.1396	2.5053	3.6950	1.0922		1.7752	1.7732
H10	2.7967	3.6388	3.7732	2.5775	2.1548	3.0652	2.9261	1.0922	1.7752		1.7722
H11	3.4829	4.2060	4.2981	3.7694	2.1528	2.4857	2.9094	1.0903	1.7732	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.558	C1	C5	Cl7	105.966
C1	C5	C8	114.369	Cl2	C1	H3	107.117
Cl2	C1	H4	107.628	Cl2	C1	C5	110.625
H3	C1	H4	109.451	H3	C1	C5	111.005
H4	C1	C5	110.883	C5	C8	H9	109.480
C5	C8	H10	110.689	C5	C8	H11	110.646
H6	C5	Cl7	105.539	H6	C5	C8	111.058
Cl7	C5	C8	109.864	H9	C8	H10	108.711
H9	C8	H11	108.676	H10	C8	H11	108.588

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)

using model chemistry: B1B95/6-31G*

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	-0.403
2	Cl	-0.063
3	H	0.236
4	H	0.228
5	C	-0.263
6	H	0.231
7	Cl	-0.062
8	C	-0.482
9	H	0.201
10	H	0.185
11	H	0.194

	x	y	z	Total
	0.036	0.558	0.088	0.566
CHELPG
AIM
ESP

	x	y	z
x	10.221	-0.762	0.360
y	-0.762	6.826	-0.142
z	0.360	-0.142	5.789

<r²>	240.554
(<r²>)^1/2	15.510

All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)