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	hartrees
Energy at 0K	-1038.392354
Energy at 298.15K	-1038.399190
Nuclear repulsion energy	277.388071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3065	2.67
2	A	3172	3049	7.78
3	A	3159	3036	8.61
4	A	3122	3001	5.01
5	A	3111	2990	4.60
6	A	3067	2948	8.50
7	A	1463	1406	2.69
8	A	1452	1396	10.72
9	A	1444	1388	3.71
10	A	1385	1331	12.76
11	A	1357	1305	1.54
12	A	1280	1230	1.18
13	A	1238	1190	8.65
14	A	1188	1142	24.00
15	A	1159	1114	1.89
16	A	1069	1028	5.27
17	A	1013	974	21.99
18	A	917	882	4.02
19	A	871	838	1.45
20	A	753	724	35.08
21	A	681	655	55.44
22	A	400	385	0.90
23	A	345	331	2.22
24	A	277	266	0.79
25	A	245	236	0.30
26	A	195	187	7.02
27	A	113	108	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.556	-0.673	0.331
Cl2	-2.233	-0.174	-0.079
H3	-0.440	-1.707	-0.010
H4	-0.460	-0.635	1.423
C5	0.452	0.240	-0.340
H6	0.325	0.188	-1.429
Cl7	2.080	-0.494	-0.016
C8	0.428	1.669	0.146
H9	-0.559	2.106	-0.058
H10	0.616	1.715	1.227
H11	1.190	2.266	-0.368

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7971	1.0946	1.0967	1.5168	2.1483	2.6650	2.5476	2.8066	2.8081	3.4902
Cl2	1.7971		2.3605	2.3687	2.7297	2.9154	4.3255	3.2447	2.8284	3.6599	4.2140
H3	1.0946	2.3605		1.7897	2.1662	2.4875	2.7965	3.4892	3.8151	3.7894	4.3095
H4	1.0967	2.3687	1.7897		2.1688	3.0699	2.9227	2.7799	3.1170	2.5927	3.7879
C5	1.5168	2.7297	2.1662	2.1688		1.0974	1.8143	1.5101	2.1417	2.1589	2.1572
H6	2.1483	2.9154	2.4875	3.0699	1.0974		2.3534	2.1641	2.5179	3.0775	2.4885
Cl7	2.6650	4.3255	2.7965	2.9227	1.8143	2.3534		2.7266	3.7049	2.9272	2.9213
C8	2.5476	3.2447	3.4892	2.7799	1.5101	2.1641	2.7266		1.0986	1.0986	1.0963
H9	2.8066	2.8284	3.8151	3.1170	2.1417	2.5179	3.7049	1.0986		1.7851	1.7840
H10	2.8081	3.6599	3.7894	2.5927	2.1589	3.0775	2.9272	1.0986	1.7851		1.7825
H11	3.4902	4.2140	4.3095	3.7879	2.1572	2.4885	2.9213	1.0963	1.7840	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.484	C1	C5	Cl7	105.927
C1	C5	C8	114.635	Cl2	C1	H3	106.910
Cl2	C1	H4	107.391	Cl2	C1	C5	110.633
H3	C1	H4	109.520	H3	C1	C5	111.076
H4	C1	C5	111.152	C5	C8	H9	109.354
C5	C8	H10	110.708	C5	C8	H11	110.714
H6	C5	Cl7	105.181	H6	C5	C8	111.199
Cl7	C5	C8	109.867	H9	C8	H10	108.674
H9	C8	H11	108.737	H10	C8	H11	108.603

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

using model chemistry: B1B95/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	-0.014
2	Cl	-0.124
3	H	0.093
4	H	0.088
5	C	-0.193
6	H	0.082
7	Cl	-0.112
8	C	0.025
9	H	0.056
10	H	0.047
11	H	0.053

	x	y	z	Total
	0.019	0.533	0.088	0.540
CHELPG
AIM
ESP

	x	y	z
x	10.471	-0.726	0.346
y	-0.726	7.229	-0.170
z	0.346	-0.170	5.974

<r²>	241.353
(<r²>)^1/2	15.536

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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