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	hartrees
Energy at 0K	-1035.981062
Energy at 298.15K	-1035.988118
Nuclear repulsion energy	271.908237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3078	0.59
2	A	3344	3019	5.96
3	A	3323	3000	2.54
4	A	3305	2984	11.91
5	A	3291	2971	7.80
6	A	3214	2902	10.05
7	A	1654	1494	10.10
8	A	1646	1487	7.31
9	A	1636	1477	12.63
10	A	1592	1438	13.18
11	A	1528	1380	0.90
12	A	1444	1304	6.59
13	A	1387	1253	17.43
14	A	1339	1209	46.97
15	A	1258	1136	2.46
16	A	1192	1077	4.03
17	A	1146	1034	23.33
18	A	1013	915	3.99
19	A	942	850	2.89
20	A	734	663	21.32
21	A	653	590	149.97
22	A	446	402	1.13
23	A	366	331	5.53
24	A	288	260	0.37
25	A	259	234	0.38
26	A	214	194	11.40
27	A	111	100	9.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.539	-0.670	0.357
Cl2	-2.299	-0.186	-0.084
H3	-0.442	-1.687	0.030
H4	-0.478	-0.600	1.427
C5	0.429	0.256	-0.342
H6	0.326	0.191	-1.410
Cl7	2.143	-0.502	-0.023
C8	0.435	1.689	0.148
H9	-0.523	2.148	-0.059
H10	0.619	1.735	1.213
H11	1.203	2.259	-0.355

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8780	1.0730	1.0743	1.5111	2.1472	2.7144	2.5604	2.8481	2.8027	3.4812
Cl2	1.8780		2.3909	2.4027	2.7762	2.9650	4.4543	3.3238	2.9330	3.7266	4.2799
H3	1.0730	2.3909		1.7704	2.1620	2.4881	2.8447	3.4900	3.8368	3.7727	4.2925
H4	1.0743	2.4027	1.7704		2.1647	3.0531	2.9975	2.7767	3.1245	2.5884	3.7652
C5	1.5111	2.7762	2.1620	2.1647		1.0753	1.9009	1.5138	2.1365	2.1540	2.1469
H6	2.1472	2.9650	2.4881	3.0531	1.0753		2.3887	2.1639	2.5247	3.0580	2.4816
Cl7	2.7144	4.4543	2.8447	2.9975	1.9009	2.3887		2.7826	3.7588	2.9755	2.9348
C8	2.5604	3.3238	3.4900	2.7767	1.5138	2.1639	2.7826		1.0828	1.0821	1.0805
H9	2.8481	2.9330	3.8368	3.1245	2.1365	2.5247	3.7588	1.0828		1.7589	1.7548
H10	2.8027	3.7266	3.7727	2.5884	2.1540	3.0580	2.9755	1.0821	1.7589		1.7541
H11	3.4812	4.2799	4.2925	3.7652	2.1469	2.4816	2.9348	1.0805	1.7548	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.119	C1	C5	Cl7	104.842
C1	C5	C8	115.655	Cl2	C1	H3	104.932
Cl2	C1	H4	105.696	Cl2	C1	C5	109.530
H3	C1	H4	111.068	H3	C1	C5	112.479
H4	C1	C5	112.611	C5	C8	H9	109.613
C5	C8	H10	111.060	C5	C8	H11	110.578
H6	C5	Cl7	103.243	H6	C5	C8	112.288
Cl7	C5	C8	108.620	H9	C8	H10	108.682
H9	C8	H11	108.428	H10	C8	H11	108.413

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

using model chemistry: HF/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	CHELPG
1	C	-0.415	-0.003
2	Cl	-0.076	-0.268
3	H	0.254	0.112
4	H	0.243	0.121
5	C	-0.317	0.225
6	H	0.253	0.088
7	Cl	-0.083	-0.317
8	C	-0.442	-0.160
9	H	0.203	0.059
10	H	0.184	0.073
11	H	0.196	0.070

	x	y	z	Total
	-0.017	0.819	0.182	0.839
CHELPG	-0.075	0.787	0.188	0.813
AIM
ESP

	x	y	z
x	10.867	-1.336	0.661
y	-1.336	6.027	-0.213
z	0.661	-0.213	5.070

<r²>	253.377
(<r²>)^1/2	15.918

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

using model chemistry: HF/6-31G

States and conformations

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