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	hartrees
Energy at 0K	-1031.421238
Energy at 298.15K	-1031.428127
HF Energy	-1031.053160
Nuclear repulsion energy	269.401040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3108	0.76
2	A	3202	3056	5.36
3	A	3185	3040	5.28
4	A	3176	3032	1.05
5	A	3174	3030	3.51
6	A	3100	2959	4.13
7	A	1594	1521	8.33
8	A	1592	1519	8.19
9	A	1562	1491	8.51
10	A	1502	1433	14.14
11	A	1438	1373	0.85
12	A	1345	1284	1.91
13	A	1308	1248	8.02
14	A	1252	1195	35.58
15	A	1171	1118	3.48
16	A	1106	1055	2.31
17	A	1071	1022	14.50
18	A	944	902	4.40
19	A	875	836	1.93
20	A	699	667	10.26
21	A	640	611	65.10
22	A	420	401	0.83
23	A	342	327	2.49
24	A	273	261	0.09
25	A	266	254	0.47
26	A	201	192	8.84
27	A	113	108	6.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.527	-0.696	0.349
Cl2	-2.321	-0.187	-0.080
H3	-0.430	-1.723	0.004
H4	-0.445	-0.624	1.432
C5	0.431	0.249	-0.359
H6	0.317	0.187	-1.441
Cl7	2.175	-0.483	-0.020
C8	0.405	1.687	0.153
H9	-0.585	2.116	-0.033
H10	0.610	1.707	1.228
H11	1.159	2.287	-0.362

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9139	1.0873	1.0882	1.5205	2.1670	2.7354	2.5666	2.8383	2.7996	3.4997
Cl2	1.9139		2.4374	2.4488	2.8005	2.9923	4.5066	3.3166	2.8844	3.7265	4.2795
H3	1.0873	2.4374		1.8012	2.1820	2.5090	2.8856	3.5141	3.8418	3.7868	4.3289
H4	1.0882	2.4488	1.8012		2.1767	3.0807	2.9987	2.7751	3.1103	2.5668	3.7774
C5	1.5205	2.8005	2.1820	2.1767		1.0890	1.9218	1.5274	2.1504	2.1625	2.1645
H6	2.1670	2.9923	2.5090	3.0807	1.0890		2.4331	2.1906	2.5524	3.0846	2.5062
Cl7	2.7354	4.5066	2.8856	2.9987	1.9218	2.4331		2.8061	3.7911	2.9666	2.9704
C8	2.5666	3.3166	3.5141	2.7751	1.5274	2.1906	2.8061		1.0946	1.0940	1.0929
H9	2.8383	2.8844	3.8418	3.1103	2.1504	2.5524	3.7911	1.0946		1.7845	1.7831
H10	2.7996	3.7265	3.7868	2.5668	2.1625	3.0846	2.9666	1.0940	1.7845		1.7795
H11	3.4997	4.2795	4.3289	3.7774	2.1645	2.5062	2.9704	1.0929	1.7831	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.208	C1	C5	Cl7	104.640
C1	C5	C8	114.718	Cl2	C1	H3	105.265
Cl2	C1	H4	106.019	Cl2	C1	C5	108.715
H3	C1	H4	111.776	H3	C1	C5	112.531
H4	C1	C5	112.041	C5	C8	H9	109.081
C5	C8	H10	110.065	C5	C8	H11	110.287
H6	C5	Cl7	104.399	H6	C5	C8	112.629
Cl7	C5	C8	108.346	H9	C8	H10	109.253
H9	C8	H11	109.206	H10	C8	H11	108.929

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.462	-0.275
2	Cl	-0.054	-0.176
3	H	0.268	0.183
4	H	0.260	0.199
5	C	-0.363	0.128
6	H	0.269	0.140
7	Cl	-0.046	-0.226
8	C	-0.526	-0.366
9	H	0.227	0.131
10	H	0.208	0.139
11	H	0.218	0.123

	x	y	z	Total
	0.040	0.637	0.139	0.653
CHELPG
AIM
ESP	-0.011	0.624	0.131	0.637

	x	y	z
x	10.684	-1.248	0.632
y	-1.248	5.798	-0.205
z	0.632	-0.205	4.840

<r²>	257.451
(<r²>)^1/2	16.045

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

using model chemistry: MP2/3-21G

States and conformations

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