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	hartrees
Energy at 0K	-1026.899938
Energy at 298.15K	-1026.906482
Nuclear repulsion energy	270.595942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3123	0.08
2	A	3486	3111	1.20
3	A	3474	3100	0.50
4	A	3385	3021	0.62
5	A	3350	2989	0.90
6	A	3321	2964	0.19
7	A	1665	1486	2.91
8	A	1658	1479	5.87
9	A	1611	1438	2.28
10	A	1555	1387	3.10
11	A	1466	1308	3.00
12	A	1391	1241	2.94
13	A	1328	1185	13.30
14	A	1286	1147	25.42
15	A	1206	1076	3.83
16	A	1145	1021	4.35
17	A	1106	987	14.35
18	A	975	870	3.60
19	A	918	820	0.42
20	A	836	746	26.97
21	A	766	683	24.60
22	A	413	368	0.79
23	A	349	312	2.22
24	A	271	242	1.13
25	A	226	201	0.31
26	A	190	170	8.98
27	A	99	88	6.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-0.703	0.342
Cl2	-2.293	-0.179	-0.082
H3	-0.452	-1.745	-0.008
H4	-0.473	-0.662	1.443
C5	0.466	0.238	-0.351
H6	0.334	0.194	-1.451
Cl7	2.148	-0.492	-0.017
C8	0.415	1.706	0.154
H9	-0.586	2.117	-0.051
H10	0.606	1.748	1.237
H11	1.169	2.312	-0.369

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8500	1.1055	1.1056	1.5617	2.1993	2.7494	2.6089	2.8471	2.8621	3.5523
Cl2	1.8500		2.4179	2.4223	2.8026	2.9855	4.4520	3.3074	2.8605	3.7221	4.2743
H3	1.1055	2.4179		1.8106	2.2119	2.5416	2.8858	3.5614	3.8643	3.8563	4.3836
H4	1.1056	2.4223	1.8106		2.2159	3.1237	3.0048	2.8378	3.1567	2.6484	3.8500
C5	1.5617	2.8026	2.2119	2.2159		1.1082	1.8644	1.5528	2.1738	2.1961	2.1898
H6	2.1993	2.9855	2.5416	3.1237	1.1082		2.4121	2.2063	2.5500	3.1168	2.5204
Cl7	2.7494	4.4520	2.8858	3.0048	1.8644	2.4121		2.8040	3.7795	2.9949	2.9910
C8	2.6089	3.3074	3.5614	2.8378	1.5528	2.2063	2.8040		1.1020	1.1003	1.1000
H9	2.8471	2.8605	3.8643	3.1567	2.1738	2.5500	3.7795	1.1020		1.7936	1.7945
H10	2.8621	3.7221	3.8563	2.6484	2.1961	3.1168	2.9949	1.1003	1.7936		1.7930
H11	3.5523	4.2743	4.3836	3.8500	2.1898	2.5204	2.9910	1.1000	1.7945	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.749	C1	C5	Cl7	106.402
C1	C5	C8	113.787	Cl2	C1	H3	107.089
Cl2	C1	H4	107.391	Cl2	C1	C5	110.177
H3	C1	H4	109.944	H3	C1	C5	110.895
H4	C1	C5	111.200	C5	C8	H9	108.745
C5	C8	H10	110.578	C5	C8	H11	110.100
H6	C5	Cl7	105.641	H6	C5	C8	110.909
Cl7	C5	C8	109.944	H9	C8	H10	109.065
H9	C8	H11	109.168	H10	C8	H11	109.158

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

using model chemistry: B3LYP/STO-3G

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	-0.096
2	Cl	-0.153
3	H	0.120
4	H	0.118
5	C	-0.006
6	H	0.114
7	Cl	-0.165
8	C	-0.218
9	H	0.099
10	H	0.091
11	H	0.095

	x	y	z	Total
	-0.003	0.559	0.134	0.574
CHELPG
AIM
ESP

	x	y	z
x	6.027	-0.889	0.453
y	-0.889	3.092	-0.146
z	0.453	-0.146	2.517

<r²>	251.609
(<r²>)^1/2	15.862

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

using model chemistry: B3LYP/STO-3G

States and conformations

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