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	hartrees
Energy at 0K	-1038.430140
Energy at 298.15K	-1038.437006
HF Energy	-1038.430140
Nuclear repulsion energy	274.933215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3066	2.62
2	A	3131	3023	13.89
3	A	3121	3013	12.99
4	A	3109	3001	0.23
5	A	3104	2996	4.62
6	A	3048	2942	8.56
7	A	1502	1451	6.41
8	A	1495	1444	7.16
9	A	1485	1433	5.33
10	A	1423	1374	12.58
11	A	1385	1337	1.72
12	A	1315	1270	3.43
13	A	1265	1221	13.13
14	A	1218	1176	24.07
15	A	1145	1106	1.90
16	A	1086	1049	4.80
17	A	1033	997	20.20
18	A	919	888	3.16
19	A	868	838	2.00
20	A	722	697	25.21
21	A	651	629	78.39
22	A	413	398	1.22
23	A	347	335	2.74
24	A	276	267	0.30
25	A	253	244	0.32
26	A	204	197	7.72
27	A	111	107	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	-0.657	0.319
Cl2	-2.265	-0.162	-0.074
H3	-0.480	-1.683	-0.027
H4	-0.465	-0.647	1.401
C5	0.481	0.233	-0.339
H6	0.339	0.201	-1.419
Cl7	2.078	-0.522	-0.012
C8	0.492	1.691	0.142
H9	-0.458	2.171	-0.085
H10	0.659	1.728	1.219
H11	1.289	2.246	-0.352

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7919	1.0887	1.0889	1.5397	2.1492	2.6907	2.5908	2.8590	2.8378	3.5222
Cl2	1.7919		2.3459	2.3774	2.7876	2.9538	4.3587	3.3291	2.9509	3.7142	4.3024
H3	1.0887	2.3459		1.7647	2.1664	2.4816	2.8096	3.5155	3.8541	3.8060	4.3217
H4	1.0889	2.3774	1.7647		2.1680	3.0528	2.9122	2.8230	3.1853	2.6340	3.8109
C5	1.5397	2.7876	2.1664	2.1680		1.0893	1.7960	1.5356	2.1682	2.1667	2.1695
H6	2.1492	2.9538	2.4816	3.0528	1.0893		2.3505	2.1631	2.5088	3.0645	2.4949
Cl7	2.6907	4.3587	2.8096	2.9122	1.7960	2.3505		2.7268	3.6990	2.9307	2.8984
C8	2.5908	3.3291	3.5155	2.8230	1.5356	2.1631	2.7268		1.0876	1.0906	1.0897
H9	2.8590	2.9509	3.8541	3.1853	2.1682	2.5088	3.6990	1.0876		1.7725	1.7687
H10	2.8378	3.7142	3.8060	2.6340	2.1667	3.0645	2.9307	1.0906	1.7725		1.7698
H11	3.5222	4.3024	4.3217	3.8109	2.1695	2.4949	2.8984	1.0897	1.7687	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.449	C1	C5	Cl7	107.284
C1	C5	C8	114.799	Cl2	C1	H3	106.485
Cl2	C1	H4	108.771	Cl2	C1	C5	113.377
H3	C1	H4	108.272	H3	C1	C5	109.828
H4	C1	C5	109.939	C5	C8	H9	110.330
C5	C8	H10	110.034	C5	C8	H11	110.311
H6	C5	Cl7	106.520	H6	C5	C8	109.822
Cl7	C5	C8	109.620	H9	C8	H10	108.934
H9	C8	H11	108.651	H10	C8	H11	108.535

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

using model chemistry: B3LYP/TZVP

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	-0.217
2	Cl	-0.134
3	H	0.181
4	H	0.164
5	C	-0.097
6	H	0.179
7	Cl	-0.144
8	C	-0.332
9	H	0.132
10	H	0.125
11	H	0.143

	x	y	z	Total
	0.020	0.598	0.112	0.609
CHELPG
AIM
ESP

	x	y	z
x	11.524	-0.781	0.343
y	-0.781	7.938	-0.140
z	0.343	-0.140	6.718

<r²>	246.643
(<r²>)^1/2	15.705

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

using model chemistry: B3LYP/TZVP

States and conformations

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