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	hartrees
Energy at 0K	-1038.459331
Energy at 298.15K	-1038.466177
HF Energy	-1038.459331
Nuclear repulsion energy	275.757508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3060	1.45
2	A	3122	3021	11.12
3	A	3112	3011	12.85
4	A	3099	2999	0.80
5	A	3093	2993	3.31
6	A	3042	2943	8.19
7	A	1499	1451	5.80
8	A	1491	1443	6.69
9	A	1482	1434	4.93
10	A	1417	1371	11.44
11	A	1380	1335	1.34
12	A	1303	1261	2.81
13	A	1258	1217	9.25
14	A	1211	1171	23.78
15	A	1141	1104	1.56
16	A	1082	1047	3.68
17	A	1029	996	20.54
18	A	915	886	2.74
19	A	865	837	1.76
20	A	722	699	25.95
21	A	650	629	74.37
22	A	410	396	0.92
23	A	346	334	2.65
24	A	276	267	0.31
25	A	246	238	0.25
26	A	203	196	6.86
27	A	109	105	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	-0.663	0.346
Cl2	-2.251	-0.176	-0.084
H3	-0.445	-1.692	0.025
H4	-0.477	-0.605	1.427
C5	0.455	0.241	-0.334
H6	0.323	0.190	-1.412
Cl7	2.091	-0.504	-0.020
C8	0.444	1.680	0.145
H9	-0.525	2.131	-0.070
H10	0.622	1.731	1.219
H11	1.215	2.256	-0.362

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8085	1.0845	1.0863	1.5217	2.1452	2.6845	2.5585	2.8253	2.8102	3.4908
Cl2	1.8085		2.3609	2.3698	2.7495	2.9197	4.3555	3.2806	2.8819	3.6865	4.2441
H3	1.0845	2.3609		1.7747	2.1615	2.4885	2.8007	3.4894	3.8252	3.7787	4.3002
H4	1.0863	2.3698	1.7747		2.1647	3.0547	2.9496	2.7775	3.1198	2.5898	3.7749
C5	1.5217	2.7495	2.1615	2.1647		1.0867	1.8250	1.5177	2.1458	2.1590	2.1545
H6	2.1452	2.9197	2.4885	3.0547	1.0867		2.3546	2.1588	2.5075	3.0634	2.4837
Cl7	2.6845	4.3555	2.8007	2.9496	1.8250	2.3546		2.7411	3.7136	2.9473	2.9156
C8	2.5585	3.2806	3.4894	2.7775	1.5177	2.1588	2.7411		1.0897	1.0898	1.0881
H9	2.8253	2.8819	3.8252	3.1198	2.1458	2.5075	3.7136	1.0897		1.7717	1.7689
H10	2.8102	3.6865	3.7787	2.5898	2.1590	3.0634	2.9473	1.0898	1.7717		1.7681
H11	3.4908	4.2441	4.3002	3.7749	2.1545	2.4837	2.9156	1.0881	1.7689	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.528	C1	C5	Cl7	106.317
C1	C5	C8	114.654	Cl2	C1	H3	106.693
Cl2	C1	H4	107.251	Cl2	C1	C5	111.011
H3	C1	H4	109.677	H3	C1	C5	110.949
H4	C1	C5	111.098	C5	C8	H9	109.674
C5	C8	H10	110.713	C5	C8	H11	110.463
H6	C5	Cl7	105.092	H6	C5	C8	110.888
Cl7	C5	C8	109.834	H9	C8	H10	108.754
H9	C8	H11	108.632	H10	C8	H11	108.554

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.221
2	Cl	-0.295
3	H	0.207
4	H	0.188
5	C	0.437
6	H	0.193
7	Cl	-0.403
8	C	-0.762
9	H	0.215
10	H	0.211
11	H	0.229

	x	y	z	Total
	0.016	0.622	0.110	0.632
CHELPG
AIM
ESP

	x	y	z
x	12.934	-0.556	0.214
y	-0.556	9.602	-0.078
z	0.214	-0.078	8.386

<r²>	245.277
(<r²>)^1/2	15.661

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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