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	hartrees
Energy at 0K	-1036.188079
Energy at 298.15K	-1036.195222
HF Energy	-1036.188079
Nuclear repulsion energy	277.570187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3004	2.80
2	A	3272	2959	15.93
3	A	3255	2945	18.98
4	A	3252	2942	3.54
5	A	3242	2933	10.19
6	A	3179	2876	12.30
7	A	1621	1466	5.09
8	A	1611	1457	6.08
9	A	1604	1451	5.16
10	A	1547	1399	7.06
11	A	1501	1358	1.98
12	A	1434	1297	3.16
13	A	1373	1242	20.75
14	A	1321	1195	28.03
15	A	1226	1109	2.25
16	A	1178	1066	3.28
17	A	1116	1010	20.73
18	A	987	893	2.19
19	A	930	841	2.02
20	A	797	721	31.73
21	A	718	650	98.78
22	A	438	396	1.03
23	A	376	341	3.00
24	A	301	273	0.40
25	A	266	240	0.33
26	A	222	201	7.10
27	A	116	105	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	-0.658	0.349
Cl2	-2.239	-0.171	-0.085
H3	-0.454	-1.679	0.031
H4	-0.486	-0.599	1.421
C5	0.452	0.238	-0.333
H6	0.324	0.187	-1.402
Cl7	2.073	-0.508	-0.021
C8	0.458	1.676	0.145
H9	-0.497	2.137	-0.071
H10	0.636	1.725	1.212
H11	1.234	2.235	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7963	1.0749	1.0768	1.5182	2.1376	2.6691	2.5573	2.8273	2.8052	3.4801
Cl2	1.7963		2.3397	2.3504	2.7339	2.9039	4.3265	3.2775	2.8921	3.6800	4.2343
H3	1.0749	2.3397		1.7606	2.1520	2.4781	2.7863	3.4791	3.8175	3.7646	4.2806
H4	1.0768	2.3504	1.7606		2.1584	3.0397	2.9389	2.7742	3.1163	2.5892	3.7626
C5	1.5182	2.7339	2.1520	2.1584		1.0771	1.8121	1.5155	2.1385	2.1522	2.1446
H6	2.1376	2.9039	2.4781	3.0397	1.0771		2.3350	2.1509	2.4986	3.0482	2.4718
Cl7	2.6691	4.3265	2.7863	2.9389	1.8121	2.3350		2.7220	3.6884	2.9283	2.8889
C8	2.5573	3.2775	3.4791	2.7742	1.5155	2.1509	2.7220		1.0818	1.0826	1.0807
H9	2.8273	2.8921	3.8175	3.1163	2.1385	2.4986	3.6884	1.0818		1.7599	1.7570
H10	2.8052	3.6800	3.7646	2.5892	2.1522	3.0482	2.9283	1.0826	1.7599		1.7561
H11	3.4801	4.2343	4.2806	3.7626	2.1446	2.4718	2.8889	1.0807	1.7570	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.730	C1	C5	Cl7	106.202
C1	C5	C8	114.908	Cl2	C1	H3	106.426
Cl2	C1	H4	107.113	Cl2	C1	C5	110.866
H3	C1	H4	109.812	H3	C1	C5	111.016
H4	C1	C5	111.416	C5	C8	H9	109.723
C5	C8	H10	110.765	C5	C8	H11	110.269
H6	C5	Cl7	104.971	H6	C5	C8	110.998
Cl7	C5	C8	109.455	H9	C8	H10	108.812
H9	C8	H11	108.686	H10	C8	H11	108.538

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

using model chemistry: HF/daug-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	-0.585
2	Cl	-0.610
3	H	0.493
4	H	0.478
5	C	0.482
6	H	0.563
7	Cl	-0.754
8	C	-1.460
9	H	0.640
10	H	0.402
11	H	0.351

	x	y	z	Total
	0.010	0.626	0.128	0.639
CHELPG
AIM
ESP

	x	y	z
x	11.828	-0.586	0.263
y	-0.586	8.870	-0.090
z	0.263	-0.090	7.823

<r²>	242.572
(<r²>)^1/2	15.575

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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