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	hartrees
Energy at 0K	-1031.261273
Energy at 298.15K	-1031.268436
Nuclear repulsion energy	276.196995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3036	0.88
2	A	3323	2999	5.81
3	A	3294	2973	6.30
4	A	3294	2973	6.32
5	A	3285	2965	6.90
6	A	3219	2906	8.03
7	A	1667	1505	12.30
8	A	1661	1500	5.70
9	A	1642	1482	10.62
10	A	1586	1432	14.59
11	A	1507	1360	0.54
12	A	1457	1315	3.01
13	A	1399	1263	15.39
14	A	1353	1222	25.36
15	A	1234	1114	12.87
16	A	1192	1076	1.72
17	A	1116	1008	15.67
18	A	1003	905	3.98
19	A	912	823	2.71
20	A	775	700	19.05
21	A	698	630	105.87
22	A	446	402	0.69
23	A	381	344	3.29
24	A	303	274	0.35
25	A	273	246	0.24
26	A	227	205	7.20
27	A	119	107	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	-0.668	0.356
Cl2	-2.250	-0.174	-0.086
H3	-0.453	-1.693	0.049
H4	-0.474	-0.588	1.426
C5	0.453	0.230	-0.347
H6	0.317	0.178	-1.414
Cl7	2.095	-0.496	-0.021
C8	0.435	1.674	0.149
H9	-0.533	2.116	-0.051
H10	0.626	1.707	1.214
H11	1.194	2.254	-0.358

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8121	1.0755	1.0765	1.5278	2.1507	2.6907	2.5548	2.8138	2.7917	3.4841
Cl2	1.8121		2.3564	2.3682	2.7448	2.9117	4.3574	3.2678	2.8620	3.6742	4.2227
H3	1.0755	2.3564		1.7661	2.1626	2.4970	2.8164	3.4839	3.8109	3.7529	4.2963
H4	1.0765	2.3682	1.7661		2.1615	3.0460	2.9503	2.7522	3.0810	2.5539	3.7472
C5	1.5278	2.7448	2.1626	2.1615		1.0766	1.8256	1.5268	2.1479	2.1559	2.1553
H6	2.1507	2.9117	2.4970	3.0460	1.0766		2.3572	2.1665	2.5169	3.0559	2.4885
Cl7	2.6907	4.3574	2.8164	2.9503	1.8256	2.3572		2.7379	3.7054	2.9218	2.9133
C8	2.5548	3.2678	3.4839	2.7522	1.5268	2.1665	2.7379		1.0824	1.0827	1.0815
H9	2.8138	2.8620	3.8109	3.0810	2.1479	2.5169	3.7054	1.0824		1.7636	1.7600
H10	2.7917	3.6742	3.7529	2.5539	2.1559	3.0559	2.9218	1.0827	1.7636		1.7585
H11	3.4841	4.2227	4.2963	3.7472	2.1553	2.4885	2.9133	1.0815	1.7600	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.135	C1	C5	Cl7	106.375
C1	C5	C8	113.520	Cl2	C1	H3	106.583
Cl2	C1	H4	107.391	Cl2	C1	C5	110.248
H3	C1	H4	110.302	H3	C1	C5	111.150
H4	C1	C5	111.004	C5	C8	H9	109.638
C5	C8	H10	110.258	C5	C8	H11	110.275
H6	C5	Cl7	105.717	H6	C5	C8	111.479
Cl7	C5	C8	109.186	H9	C8	H10	109.093
H9	C8	H11	108.851	H10	C8	H11	108.694

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.463	-0.153
2	Cl	-0.085	-0.185
3	H	0.289	0.140
4	H	0.279	0.157
5	C	-0.368	0.118
6	H	0.294	0.121
7	Cl	-0.075	-0.231
8	C	-0.580	-0.256
9	H	0.246	0.092
10	H	0.227	0.104
11	H	0.237	0.094

	x	y	z	Total
	0.007	0.631	0.159	0.651
CHELPG	-0.055	0.593	0.160	0.616
AIM
ESP

	x	y	z
x	9.801	-0.935	0.490
y	-0.935	6.184	-0.162
z	0.490	-0.162	5.306

<r²>	245.009
(<r²>)^1/2	15.653

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

using model chemistry: HF/3-21G*

States and conformations

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