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	hartrees
Energy at 0K	-1037.871060
Energy at 298.15K	-1037.877802
HF Energy	-1037.871060
Nuclear repulsion energy	276.298135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3051	2.81
2	A	3071	3034	9.62
3	A	3056	3019	10.59
4	A	3027	2991	5.12
5	A	3017	2981	3.01
6	A	2981	2945	8.49
7	A	1445	1427	6.00
8	A	1437	1420	7.84
9	A	1425	1407	4.86
10	A	1357	1341	14.97
11	A	1326	1310	1.28
12	A	1250	1235	1.59
13	A	1211	1196	6.77
14	A	1164	1150	20.79
15	A	1117	1103	1.84
16	A	1044	1031	4.73
17	A	994	982	19.95
18	A	888	878	3.60
19	A	846	836	1.37
20	A	719	710	30.19
21	A	652	644	56.47
22	A	397	392	0.88
23	A	338	334	2.08
24	A	271	268	0.35
25	A	245	242	0.28
26	A	197	195	6.75
27	A	110	108	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	-0.665	0.341
Cl2	-2.247	-0.175	-0.082
H3	-0.445	-1.702	0.013
H4	-0.470	-0.612	1.432
C5	0.456	0.243	-0.337
H6	0.325	0.190	-1.425
Cl7	2.084	-0.506	-0.019
C8	0.447	1.683	0.145
H9	-0.531	2.137	-0.067
H10	0.629	1.729	1.227
H11	1.223	2.266	-0.364

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8035	1.0943	1.0963	1.5240	2.1546	2.6763	2.5630	2.8315	2.8168	3.5039
Cl2	1.8035		2.3636	2.3752	2.7462	2.9242	4.3435	3.2794	2.8789	3.6885	4.2511
H3	1.0943	2.3636		1.7897	2.1715	2.4985	2.7975	3.5025	3.8405	3.7942	4.3207
H4	1.0963	2.3752	1.7897		2.1724	3.0730	2.9393	2.7864	3.1321	2.5941	3.7918
C5	1.5240	2.7462	2.1715	2.1724		1.0972	1.8200	1.5186	2.1527	2.1645	2.1641
H6	2.1546	2.9242	2.4985	3.0730	1.0972		2.3572	2.1697	2.5230	3.0812	2.4980
Cl7	2.6763	4.3435	2.7975	2.9393	1.8200	2.3572		2.7382	3.7179	2.9432	2.9233
C8	2.5630	3.2794	3.5025	2.7864	1.5186	2.1697	2.7382		1.0984	1.0983	1.0963
H9	2.8315	2.8789	3.8405	3.1321	2.1527	2.5230	3.7179	1.0984		1.7851	1.7829
H10	2.8168	3.6885	3.7942	2.5941	2.1645	3.0812	2.9432	1.0983	1.7851		1.7814
H11	3.5039	4.2511	4.3207	3.7918	2.1641	2.4980	2.9233	1.0963	1.7829	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.490	C1	C5	Cl7	105.984
C1	C5	C8	114.782	Cl2	C1	H3	106.735
Cl2	C1	H4	107.470	Cl2	C1	C5	110.962
H3	C1	H4	109.570	H3	C1	C5	110.995
H4	C1	C5	110.958	C5	C8	H9	109.642
C5	C8	H10	110.583	C5	C8	H11	110.666
H6	C5	Cl7	105.092	H6	C5	C8	111.062
Cl7	C5	C8	109.870	H9	C8	H10	108.708
H9	C8	H11	108.657	H10	C8	H11	108.532

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

using model chemistry: PBEPBE/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	-0.108
2	Cl	-0.157
3	H	0.136
4	H	0.118
5	C	0.039
6	H	0.105
7	Cl	-0.167
8	C	-0.234
9	H	0.086
10	H	0.084
11	H	0.097

	x	y	z	Total
	0.029	0.542	0.093	0.551
CHELPG
AIM
ESP

	x	y	z
x	12.199	-0.592	0.250
y	-0.592	8.866	-0.116
z	0.250	-0.116	7.486

<r²>	243.505
(<r²>)^1/2	15.605

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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