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	hartrees
Energy at 0K	-1037.806983
Energy at 298.15K	-1037.813733
Nuclear repulsion energy	274.732202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3079	3.46
2	A	3086	3068	7.60
3	A	3070	3053	8.18
4	A	3030	3013	5.98
5	A	3020	3003	4.17
6	A	2984	2967	8.24
7	A	1419	1411	3.95
8	A	1409	1401	8.45
9	A	1398	1390	3.58
10	A	1342	1334	14.17
11	A	1316	1308	1.21
12	A	1233	1225	1.51
13	A	1197	1190	6.66
14	A	1148	1141	22.77
15	A	1122	1115	2.96
16	A	1033	1027	5.39
17	A	986	980	20.67
18	A	887	882	4.30
19	A	845	840	1.37
20	A	717	713	32.76
21	A	649	646	59.80
22	A	399	396	1.03
23	A	338	336	2.44
24	A	272	271	0.37
25	A	249	248	0.36
26	A	199	198	7.46
27	A	112	111	4.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	-0.679	0.328
Cl2	-2.257	-0.176	-0.077
H3	-0.442	-1.719	-0.025
H4	-0.461	-0.647	1.430
C5	0.454	0.246	-0.344
H6	0.333	0.194	-1.444
Cl7	2.100	-0.499	-0.015
C8	0.432	1.684	0.147
H9	-0.563	2.127	-0.060
H10	0.619	1.732	1.238
H11	1.202	2.288	-0.370

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8172	1.1048	1.1070	1.5271	2.1669	2.6865	2.5685	2.8322	2.8328	3.5190
Cl2	1.8172		2.3825	2.3914	2.7567	2.9518	4.3696	3.2774	2.8586	3.6934	4.2565
H3	1.1048	2.3825		1.8075	2.1840	2.5052	2.8203	3.5183	3.8480	3.8250	4.3448
H4	1.1070	2.3914	1.8075		2.1870	3.0981	2.9444	2.8071	3.1504	2.6195	3.8233
C5	1.5271	2.7567	2.1840	2.1870		1.1078	1.8369	1.5194	2.1566	2.1762	2.1740
H6	2.1669	2.9518	2.5052	3.0981	1.1078		2.3761	2.1818	2.5403	3.1047	2.5081
Cl7	2.6865	4.3696	2.8203	2.9444	1.8369	2.3761		2.7526	3.7405	2.9563	2.9496
C8	2.5685	3.2774	3.5183	2.8071	1.5194	2.1818	2.7526		1.1086	1.1084	1.1060
H9	2.8322	2.8586	3.8480	3.1504	2.1566	2.5403	3.7405	1.1086		1.8000	1.7991
H10	2.8328	3.6934	3.8250	2.6195	2.1762	3.1047	2.9563	1.1084	1.8000		1.7985
H11	3.5190	4.2565	4.3448	3.8233	2.1740	2.5081	2.9496	1.1060	1.7991	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.617	C1	C5	Cl7	105.624
C1	C5	C8	114.938	Cl2	C1	H3	106.697
Cl2	C1	H4	107.220	Cl2	C1	C5	110.737
H3	C1	H4	109.613	H3	C1	C5	111.144
H4	C1	C5	111.252	C5	C8	H9	109.299
C5	C8	H10	110.848	C5	C8	H11	110.812
H6	C5	Cl7	104.872	H6	C5	C8	111.328
Cl7	C5	C8	109.834	H9	C8	H10	108.558
H9	C8	H11	108.652	H10	C8	H11	108.613

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.022
2	Cl	-0.117
3	H	0.090
4	H	0.087
5	C	-0.179
6	H	0.078
7	Cl	-0.107
8	C	0.015
9	H	0.056
10	H	0.047
11	H	0.052

	x	y	z	Total
	0.029	0.537	0.073	0.542
CHELPG
AIM
ESP

	x	y	z
x	10.983	-0.717	0.315
y	-0.717	7.519	-0.168
z	0.315	-0.168	6.144

<r²>	245.661
(<r²>)^1/2	15.674

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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