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	hartrees
Energy at 0K	-1038.236506
Energy at 298.15K	-1038.243386
Nuclear repulsion energy	276.222378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3068	2.53
2	A	3161	3050	8.08
3	A	3148	3038	8.76
4	A	3113	3004	4.60
5	A	3102	2994	4.46
6	A	3058	2951	8.61
7	A	1468	1416	4.51
8	A	1459	1408	8.63
9	A	1448	1397	4.79
10	A	1393	1344	12.52
11	A	1362	1314	1.35
12	A	1284	1239	1.31
13	A	1241	1197	8.79
14	A	1193	1151	23.75
15	A	1154	1114	1.73
16	A	1072	1034	5.69
17	A	1021	985	21.25
18	A	916	884	4.29
19	A	871	841	1.35
20	A	748	722	31.72
21	A	677	653	61.64
22	A	409	395	0.93
23	A	350	337	2.51
24	A	281	271	0.44
25	A	255	246	0.36
26	A	204	197	7.33
27	A	112	108	4.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.560	-0.669	0.336
Cl2	-2.245	-0.175	-0.080
H3	-0.444	-1.706	-0.002
H4	-0.470	-0.627	1.431
C5	0.453	0.243	-0.338
H6	0.327	0.191	-1.429
Cl7	2.086	-0.502	-0.017
C8	0.440	1.678	0.146
H9	-0.543	2.127	-0.063
H10	0.626	1.729	1.229
H11	1.211	2.268	-0.369

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8046	1.0967	1.0987	1.5210	2.1546	2.6754	2.5588	2.8245	2.8208	3.5016
Cl2	1.8046		2.3653	2.3745	2.7424	2.9272	4.3443	3.2706	2.8629	3.6859	4.2420
H3	1.0967	2.3653		1.7934	2.1716	2.4953	2.8020	3.5007	3.8345	3.8026	4.3201
H4	1.0987	2.3745	1.7934		2.1763	3.0790	2.9407	2.7918	3.1339	2.6066	3.8010
C5	1.5210	2.7424	2.1716	2.1763		1.0995	1.8237	1.5143	2.1482	2.1664	2.1621
H6	2.1546	2.9272	2.4953	3.0790	1.0995		2.3593	2.1691	2.5240	3.0858	2.4936
Cl7	2.6754	4.3443	2.8020	2.9407	1.8237	2.3593		2.7365	3.7182	2.9433	2.9261
C8	2.5588	3.2706	3.5007	2.7918	1.5143	2.1691	2.7365		1.1007	1.1007	1.0986
H9	2.8245	2.8629	3.8345	3.1339	2.1482	2.5240	3.7182	1.1007		1.7878	1.7858
H10	2.8208	3.6859	3.8026	2.6066	2.1664	3.0858	2.9433	1.1007	1.7878		1.7856
H11	3.5016	4.2420	4.3201	3.8010	2.1621	2.4936	2.9261	1.0986	1.7858	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.565	C1	C5	Cl7	105.888
C1	C5	C8	114.922	Cl2	C1	H3	106.668
Cl2	C1	H4	107.226	Cl2	C1	C5	110.813
H3	C1	H4	109.548	H3	C1	C5	111.072
H4	C1	C5	111.333	C5	C8	H9	109.457
C5	C8	H10	110.898	C5	C8	H11	110.678
H6	C5	Cl7	104.902	H6	C5	C8	111.175
Cl7	C5	C8	109.787	H9	C8	H10	108.606
H9	C8	H11	108.574	H10	C8	H11	108.568

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

using model chemistry: B3PW91/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	-0.034
2	Cl	-0.129
3	H	0.105
4	H	0.100
5	C	-0.196
6	H	0.093
7	Cl	-0.118
8	C	-0.012
9	H	0.068
10	H	0.058
11	H	0.064

	x	y	z	Total
	0.023	0.566	0.102	0.576
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	243.401
(<r²>)^1/2	15.601

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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