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	hartrees
Energy at 0K	-1036.657952
Energy at 298.15K	-1036.665082
HF Energy	-1036.068075
Nuclear repulsion energy	278.393665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3054	3.53
2	A	3271	3021	10.19
3	A	3265	3016	16.18
4	A	3245	2997	2.56
5	A	3236	2989	5.90
6	A	3179	2936	8.51
7	A	1593	1471	7.55
8	A	1587	1466	4.89
9	A	1576	1456	7.32
10	A	1519	1403	10.69
11	A	1470	1358	2.26
12	A	1423	1315	0.99
13	A	1360	1256	24.42
14	A	1306	1206	18.34
15	A	1218	1125	1.63
16	A	1169	1080	4.80
17	A	1105	1020	18.79
18	A	976	902	3.44
19	A	931	860	1.10
20	A	821	759	29.58
21	A	743	687	59.30
22	A	435	402	0.87
23	A	377	348	2.16
24	A	302	279	0.41
25	A	267	247	0.41
26	A	221	205	6.69
27	A	119	110	5.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	-0.665	0.339
Cl2	-2.228	-0.170	-0.082
H3	-0.448	-1.693	0.016
H4	-0.468	-0.615	1.418
C5	0.457	0.232	-0.337
H6	0.321	0.187	-1.413
Cl7	2.069	-0.498	-0.018
C8	0.441	1.668	0.145
H9	-0.522	2.122	-0.074
H10	0.614	1.713	1.219
H11	1.217	2.243	-0.353

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7847	1.0833	1.0849	1.5191	2.1406	2.6640	2.5486	2.8175	2.7968	3.4808
Cl2	1.7847		2.3448	2.3549	2.7268	2.8979	4.3100	3.2491	2.8569	3.6492	4.2152
H3	1.0833	2.3448		1.7685	2.1555	2.4831	2.7856	3.4785	3.8159	3.7643	4.2892
H4	1.0849	2.3549	1.7685		2.1572	3.0466	2.9175	2.7671	3.1171	2.5744	3.7607
C5	1.5191	2.7268	2.1555	2.1572		1.0854	1.7984	1.5152	2.1446	2.1542	2.1503
H6	2.1406	2.8979	2.4831	3.0466	1.0854		2.3390	2.1537	2.4998	3.0569	2.4814
Cl7	2.6640	4.3100	2.7856	2.9175	1.7984	2.3390		2.7145	3.6854	2.9217	2.8902
C8	2.5486	3.2491	3.4785	2.7671	1.5152	2.1537	2.7145		1.0875	1.0884	1.0867
H9	2.8175	2.8569	3.8159	3.1171	2.1446	2.4998	3.6854	1.0875		1.7694	1.7661
H10	2.7968	3.6492	3.7643	2.5744	2.1542	3.0569	2.9217	1.0884	1.7694		1.7651
H11	3.4808	4.2152	4.2892	3.7607	2.1503	2.4814	2.8902	1.0867	1.7661	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.419	C1	C5	Cl7	106.538
C1	C5	C8	114.266	Cl2	C1	H3	107.133
Cl2	C1	H4	107.795	Cl2	C1	C5	110.997
H3	C1	H4	109.298	H3	C1	C5	110.728
H4	C1	C5	110.771	C5	C8	H9	109.883
C5	C8	H10	110.594	C5	C8	H11	110.385
H6	C5	Cl7	105.738	H6	C5	C8	110.734
Cl7	C5	C8	109.721	H9	C8	H10	108.815
H9	C8	H11	108.634	H10	C8	H11	108.479

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

using model chemistry: CID/6-31G*

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

using model chemistry: CID/6-31G*

States and conformations

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