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	hartrees
Energy at 0K	-1036.173425
Energy at 298.15K	-1036.180586
HF Energy	-1036.173425
Nuclear repulsion energy	277.887325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3010	4.07
2	A	3272	2966	19.05
3	A	3258	2953	18.57
4	A	3253	2948	4.31
5	A	3244	2941	9.99
6	A	3182	2884	13.29
7	A	1621	1469	5.15
8	A	1611	1461	6.20
9	A	1604	1454	5.34
10	A	1547	1402	6.71
11	A	1501	1361	2.03
12	A	1436	1302	2.86
13	A	1374	1245	21.44
14	A	1322	1199	26.01
15	A	1225	1111	2.36
16	A	1178	1068	3.49
17	A	1116	1012	19.59
18	A	987	894	2.35
19	A	930	843	1.97
20	A	801	726	31.61
21	A	722	655	95.07
22	A	438	397	1.02
23	A	378	342	2.91
24	A	303	274	0.40
25	A	267	242	0.33
26	A	223	202	6.91
27	A	116	106	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-0.649	0.349
Cl2	-2.245	-0.169	-0.085
H3	-0.464	-1.670	0.034
H4	-0.492	-0.594	1.420
C5	0.457	0.240	-0.330
H6	0.329	0.189	-1.398
Cl7	2.069	-0.518	-0.021
C8	0.478	1.681	0.143
H9	-0.468	2.155	-0.074
H10	0.656	1.731	1.209
H11	1.261	2.230	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7928	1.0741	1.0760	1.5206	2.1369	2.6711	2.5643	2.8381	2.8133	3.4862
Cl2	1.7928		2.3322	2.3494	2.7435	2.9114	4.3288	3.2998	2.9257	3.7010	4.2569
H3	1.0741	2.3322		1.7555	2.1521	2.4772	2.7838	3.4827	3.8271	3.7687	4.2828
H4	1.0760	2.3494	1.7555		2.1584	3.0376	2.9393	2.7830	3.1289	2.6010	3.7697
C5	1.5206	2.7435	2.1521	2.1584		1.0765	1.8086	1.5161	2.1417	2.1516	2.1461
H6	2.1369	2.9114	2.4772	3.0376	1.0765		2.3293	2.1494	2.5003	3.0459	2.4722
Cl7	2.6711	4.3288	2.7838	2.9393	1.8086	2.3293		2.7188	3.6859	2.9268	2.8841
C8	2.5643	3.2998	3.4827	2.7830	1.5161	2.1494	2.7188		1.0805	1.0819	1.0800
H9	2.8381	2.9257	3.8271	3.1289	2.1417	2.5003	3.6859	1.0805		1.7575	1.7539
H10	2.8133	3.7010	3.7687	2.6010	2.1516	3.0459	2.9268	1.0819	1.7575		1.7533
H11	3.4862	4.2569	4.2828	3.7697	2.1461	2.4722	2.8841	1.0800	1.7539	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.540	C1	C5	Cl7	106.383
C1	C5	C8	115.225	Cl2	C1	H3	106.157
Cl2	C1	H4	107.303	Cl2	C1	C5	111.522
H3	C1	H4	109.463	H3	C1	C5	110.907
H4	C1	C5	111.292	C5	C8	H9	110.009
C5	C8	H10	110.717	C5	C8	H11	110.389
H6	C5	Cl7	104.819	H6	C5	C8	110.863
Cl7	C5	C8	109.406	H9	C8	H10	108.733
H9	C8	H11	108.546	H10	C8	H11	108.388

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

using model chemistry: HF/Def2TZVPP

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	-0.012
2	Cl	-0.190
3	H	0.107
4	H	0.087
5	C	0.133
6	H	0.060
7	Cl	-0.206
8	C	-0.194
9	H	0.075
10	H	0.062
11	H	0.079

	x	y	z	Total
	0.016	0.594	0.124	0.607
CHELPG
AIM
ESP

	x	y	z
x	11.031	-0.687	0.332
y	-0.687	7.983	-0.124
z	0.332	-0.124	6.892

<r²>	241.955
(<r²>)^1/2	15.555

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

using model chemistry: HF/Def2TZVPP

States and conformations

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