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	hartrees
Energy at 0K	-1038.465460
Energy at 298.15K	-1038.472254
HF Energy	-1038.465460
Nuclear repulsion energy	276.480273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3061	3.30
2	A	3125	3026	14.39
3	A	3113	3014	15.59
4	A	3098	3000	0.56
5	A	3091	2993	4.97
6	A	3038	2942	9.70
7	A	1507	1459	4.47
8	A	1499	1452	6.85
9	A	1488	1441	4.04
10	A	1415	1370	9.63
11	A	1377	1333	1.63
12	A	1294	1253	2.67
13	A	1253	1213	8.21
14	A	1203	1165	24.42
15	A	1142	1106	1.40
16	A	1075	1041	4.15
17	A	1024	992	19.24
18	A	909	880	3.00
19	A	864	837	1.82
20	A	722	700	32.25
21	A	656	635	69.16
22	A	394	381	1.07
23	A	337	327	2.34
24	A	270	261	0.50
25	A	243	235	0.31
26	A	193	187	7.62
27	A	110	106	4.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	-0.673	0.341
Cl2	-2.239	-0.175	-0.082
H3	-0.441	-1.701	0.010
H4	-0.469	-0.619	1.424
C5	0.451	0.239	-0.341
H6	0.323	0.189	-1.420
Cl7	2.084	-0.497	-0.018
C8	0.432	1.676	0.147
H9	-0.543	2.119	-0.066
H10	0.612	1.719	1.223
H11	1.201	2.259	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8041	1.0863	1.0880	1.5211	2.1493	2.6711	2.5562	2.8208	2.8048	3.4897
Cl2	1.8041		2.3596	2.3661	2.7341	2.9133	4.3352	3.2579	2.8525	3.6631	4.2232
H3	1.0863	2.3596		1.7809	2.1641	2.4898	2.7975	3.4909	3.8214	3.7787	4.3029
H4	1.0880	2.3661	1.7809		2.1674	3.0610	2.9344	2.7765	3.1175	2.5838	3.7750
C5	1.5211	2.7341	2.1641	2.1674		1.0883	1.8198	1.5178	2.1438	2.1592	2.1547
H6	2.1493	2.9133	2.4898	3.0610	1.0883		2.3530	2.1640	2.5119	3.0682	2.4870
Cl7	2.6711	4.3352	2.7975	2.9344	1.8198	2.3530		2.7348	3.7073	2.9360	2.9143
C8	2.5562	3.2579	3.4909	2.7765	1.5178	2.1640	2.7348		1.0917	1.0913	1.0897
H9	2.8208	2.8525	3.8214	3.1175	2.1438	2.5119	3.7073	1.0917		1.7758	1.7740
H10	2.8048	3.6631	3.7787	2.5838	2.1592	3.0682	2.9360	1.0913	1.7758		1.7722
H11	3.4897	4.2232	4.3029	3.7750	2.1547	2.4870	2.9143	1.0897	1.7740	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.794	C1	C5	Cl7	105.822
C1	C5	C8	114.526	Cl2	C1	H3	106.803
Cl2	C1	H4	107.188	Cl2	C1	C5	110.334
H3	C1	H4	109.982	H3	C1	C5	111.098
H4	C1	C5	111.265	C5	C8	H9	109.392
C5	C8	H10	110.635	C5	C8	H11	110.375
H6	C5	Cl7	105.233	H6	C5	C8	111.204
Cl7	C5	C8	109.718	H9	C8	H10	108.874
H9	C8	H11	108.831	H10	C8	H11	108.694

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

using model chemistry: TPSSh/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	-0.046
2	Cl	-0.188
3	H	0.126
4	H	0.114
5	C	-0.016
6	H	0.122
7	Cl	-0.190
8	C	-0.187
9	H	0.091
10	H	0.082
11	H	0.093

	x	y	z	Total
	0.032	0.579	0.102	0.588
CHELPG
AIM
ESP

	x	y	z
x	11.909	-0.664	0.296
y	-0.664	8.403	-0.154
z	0.296	-0.154	7.001

<r²>	243.216
(<r²>)^1/2	15.595

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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