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	hartrees
Energy at 0K	-1038.456876
Energy at 298.15K	-1038.463734
Nuclear repulsion energy	275.785616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3058	2.60
2	A	3124	3020	12.99
3	A	3114	3010	14.93
4	A	3101	2997	0.64
5	A	3094	2991	3.96
6	A	3043	2942	8.73
7	A	1500	1450	5.98
8	A	1493	1443	6.55
9	A	1483	1433	4.88
10	A	1418	1370	11.37
11	A	1381	1334	1.41
12	A	1304	1260	2.44
13	A	1258	1216	9.44
14	A	1211	1171	22.59
15	A	1142	1104	1.73
16	A	1082	1046	3.99
17	A	1030	996	19.59
18	A	916	886	3.03
19	A	866	837	1.76
20	A	724	700	25.31
21	A	653	631	71.44
22	A	411	397	0.92
23	A	346	335	2.59
24	A	277	267	0.31
25	A	248	240	0.31
26	A	204	197	7.04
27	A	110	106	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	-0.662	0.347
Cl2	-2.254	-0.177	-0.084
H3	-0.444	-1.691	0.024
H4	-0.478	-0.604	1.429
C5	0.449	0.245	-0.335
H6	0.324	0.190	-1.413
Cl7	2.093	-0.506	-0.021
C8	0.446	1.682	0.145
H9	-0.525	2.133	-0.061
H10	0.633	1.733	1.218
H11	1.213	2.259	-0.367

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8157	1.0841	1.0862	1.5184	2.1460	2.6814	2.5583	2.8254	2.8131	3.4906
Cl2	1.8157		2.3618	2.3716	2.7478	2.9243	4.3600	3.2862	2.8860	3.6984	4.2469
H3	1.0841	2.3618		1.7767	2.1624	2.4885	2.8007	3.4901	3.8256	3.7823	4.3014
H4	1.0862	2.3716	1.7767		2.1667	3.0583	2.9536	2.7800	3.1169	2.5963	3.7797
C5	1.5184	2.7478	2.1624	2.1667		1.0867	1.8343	1.5145	2.1419	2.1580	2.1540
H6	2.1460	2.9243	2.4885	3.0583	1.0867		2.3558	2.1607	2.5152	3.0655	2.4830
Cl7	2.6814	4.3600	2.8007	2.9536	1.8343	2.3558		2.7431	3.7172	2.9453	2.9224
C8	2.5583	3.2862	3.4901	2.7800	1.5145	2.1607	2.7431		1.0903	1.0901	1.0881
H9	2.8254	2.8860	3.8256	3.1169	2.1419	2.5152	3.7172	1.0903		1.7710	1.7688
H10	2.8131	3.6984	3.7823	2.5963	2.1580	3.0655	2.9453	1.0901	1.7710		1.7679
H11	3.4906	4.2469	4.3014	3.7797	2.1540	2.4830	2.9224	1.0881	1.7688	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.825	C1	C5	Cl7	105.837
C1	C5	C8	115.028	Cl2	C1	H3	106.315
Cl2	C1	H4	106.919	Cl2	C1	C5	110.691
H3	C1	H4	109.896	H3	C1	C5	111.289
H4	C1	C5	111.511	C5	C8	H9	109.552
C5	C8	H10	110.849	C5	C8	H11	110.648
H6	C5	Cl7	104.597	H6	C5	C8	111.271
Cl7	C5	C8	109.629	H9	C8	H10	108.631
H9	C8	H11	108.585	H10	C8	H11	108.519

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

using model chemistry: B3LYP/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	ESP
1	C	-0.101	-0.285
2	Cl	-0.175	-0.129
3	H	0.145	0.165
4	H	0.132	0.185
5	C	-0.022	0.091
6	H	0.140	0.131
7	Cl	-0.182	-0.184
8	C	-0.266	-0.301
9	H	0.113	0.108
10	H	0.101	0.118
11	H	0.115	0.102

	x	y	z	Total
	0.022	0.584	0.112	0.595
CHELPG
AIM
ESP	-0.025	0.584	0.119	0.597

	x	y	z
x	11.892	-0.684	0.310
y	-0.684	8.391	-0.158
z	0.310	-0.158	7.029

<r²>	245.040
(<r²>)^1/2	15.654

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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