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	hartrees
Energy at 0K	-1026.711969
Energy at 298.15K	-1026.718340
Nuclear repulsion energy	267.836338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3140	0.11
2	A	3377	3124	0.65
3	A	3366	3115	0.03
4	A	3276	3031	0.93
5	A	3243	3001	0.69
6	A	3219	2978	0.14
7	A	1622	1500	2.78
8	A	1614	1493	5.47
9	A	1565	1448	1.52
10	A	1506	1393	2.43
11	A	1416	1310	4.08
12	A	1338	1238	3.31
13	A	1283	1187	11.35
14	A	1240	1147	24.99
15	A	1158	1072	4.52
16	A	1102	1019	3.23
17	A	1066	986	14.29
18	A	935	865	3.31
19	A	879	814	0.72
20	A	786	727	25.80
21	A	722	668	27.28
22	A	399	370	0.85
23	A	334	309	2.16
24	A	259	240	1.02
25	A	218	202	0.30
26	A	181	168	8.90
27	A	97	89	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-0.709	0.343
Cl2	-2.318	-0.182	-0.081
H3	-0.454	-1.757	-0.015
H4	-0.476	-0.670	1.452
C5	0.468	0.245	-0.355
H6	0.340	0.199	-1.463
Cl7	2.171	-0.498	-0.016
C8	0.419	1.723	0.156
H9	-0.590	2.137	-0.052
H10	0.611	1.766	1.246
H11	1.178	2.333	-0.372

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8732	1.1134	1.1135	1.5742	2.2179	2.7739	2.6334	2.8741	2.8883	3.5822
Cl2	1.8732		2.4411	2.4457	2.8318	3.0201	4.5007	3.3437	2.8928	3.7600	4.3172
H3	1.1134	2.4411		1.8257	2.2301	2.5601	2.9114	3.5924	3.8969	3.8909	4.4187
H4	1.1135	2.4457	1.8257		2.2348	3.1497	3.0319	2.8657	3.1871	2.6761	3.8843
C5	1.5742	2.8318	2.2301	2.2348		1.1164	1.8887	1.5652	2.1892	2.2136	2.2062
H6	2.2179	3.0201	2.5601	3.1497	1.1164		2.4357	2.2252	2.5718	3.1419	2.5395
Cl7	2.7739	4.5007	2.9114	3.0319	1.8887	2.4357		2.8342	3.8168	3.0256	3.0215
C8	2.6334	3.3437	3.5924	2.8657	1.5652	2.2252	2.8342		1.1102	1.1080	1.1078
H9	2.8741	2.8928	3.8969	3.1871	2.1892	2.5718	3.8168	1.1102		1.8067	1.8076
H10	2.8883	3.7600	3.8909	2.6761	2.2136	3.1419	3.0256	1.1080	1.8067		1.8064
H11	3.5822	4.3172	4.4187	3.8843	2.2062	2.5395	3.0215	1.1078	1.8076	1.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.867	C1	C5	Cl7	106.098
C1	C5	C8	114.033	Cl2	C1	H3	106.866
Cl2	C1	H4	107.183	Cl2	C1	C5	110.152
H3	C1	H4	110.138	H3	C1	C5	110.983
H4	C1	C5	111.350	C5	C8	H9	108.631
C5	C8	H10	110.636	C5	C8	H11	110.079
H6	C5	Cl7	105.388	H6	C5	C8	111.052
Cl7	C5	C8	109.935	H9	C8	H10	109.072
H9	C8	H11	109.172	H10	C8	H11	109.223

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

using model chemistry: BLYP/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	-0.094
2	Cl	-0.149
3	H	0.117
4	H	0.114
5	C	-0.008
6	H	0.111
7	Cl	-0.160
8	C	-0.211
9	H	0.097
10	H	0.090
11	H	0.093

	x	y	z	Total
	0.011	0.576	0.127	0.590
CHELPG
AIM
ESP

	x	y	z
x	6.417	-0.901	0.444
y	-0.901	3.227	-0.147
z	0.444	-0.147	2.571

<r²>	256.268
(<r²>)^1/2	16.008

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

using model chemistry: BLYP/STO-3G

States and conformations

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