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	hartrees
Energy at 0K	-1077.675951
Energy at 298.15K	-1077.685048
Nuclear repulsion energy	358.716712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3065	1.94
2	A	3164	3032	13.88
3	A	3151	3019	25.66
4	A	3126	2996	12.84
5	A	3120	2990	1.06
6	A	3110	2980	1.12
7	A	3066	2939	18.71
8	A	3065	2937	16.30
9	A	1486	1424	7.49
10	A	1474	1413	8.24
11	A	1463	1402	4.46
12	A	1455	1395	4.35
13	A	1411	1352	1.49
14	A	1397	1339	1.40
15	A	1329	1273	4.34
16	A	1315	1260	2.98
17	A	1283	1229	6.39
18	A	1235	1184	6.58
19	A	1194	1144	15.69
20	A	1144	1096	1.47
21	A	1095	1049	1.72
22	A	1073	1028	1.70
23	A	1058	1014	2.30
24	A	950	910	10.41
25	A	844	809	6.94
26	A	818	784	8.54
27	A	755	723	54.67
28	A	675	647	37.41
29	A	464	445	1.83
30	A	388	372	1.63
31	A	298	286	0.06
32	A	245	234	0.43
33	A	218	209	3.08
34	A	190	182	3.51
35	A	115	110	3.41
36	A	97	93	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.789	0.971	1.508
H2	-1.173	-1.754	-0.196
H3	-0.980	-0.893	1.362
C4	-1.014	-0.776	0.271
H5	0.174	0.017	-1.340
Cl6	1.569	-1.359	-0.031
C7	0.253	-0.123	-0.252
C8	0.625	1.177	0.437
H9	2.733	1.257	-0.098
H10	2.031	2.823	0.364
H11	1.663	2.122	-1.225
C12	1.831	1.881	-0.164
H13	-0.261	1.830	0.374
Cl14	-2.460	0.222	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7653	2.5747	2.7991	3.0651	2.8993	2.1406	1.1021	2.5370	2.5061	3.0907	2.1693	1.7678	3.7088
H2	3.7653		1.7899	1.0950	2.5016	2.7750	2.1670	3.4961	4.9319	5.6149	4.9110	4.7150	3.7412	2.3593
H3	2.5747	1.7899		1.0972	3.0753	2.9421	2.1724	2.7780	4.5319	4.8864	4.7712	4.2337	2.9844	2.3697
C4	2.7991	1.0950	1.0972		2.1532	2.6654	1.5189	2.5553	4.2787	4.7158	4.2192	3.9169	2.7144	1.7989
H5	3.0651	2.5016	3.0753	2.1532		2.3558	1.0990	2.1694	3.1018	3.7714	2.5804	2.7565	2.5318	2.9119
Cl6	2.8993	2.7750	2.9421	2.6654	2.3558		1.8186	2.7465	2.8636	4.2261	3.6809	3.2530	3.6985	4.3288
C7	2.1406	2.1670	2.1724	1.5189	1.0990	1.8186		1.5181	2.8415	3.4959	2.8234	2.5517	2.1141	2.7385
C8	1.1021	3.4961	2.7780	2.5553	2.1694	2.7465	1.5181		2.1761	2.1663	2.1754	1.5201	1.1019	3.2764
H9	2.5370	4.9319	4.5319	4.2787	3.1018	2.8636	2.8415	2.1761		1.7774	1.7781	1.0987	3.0840	5.2946
H10	2.5061	5.6149	4.8864	4.7158	3.7714	4.2261	3.4959	2.1663	1.7774		1.7751	1.0986	2.4982	5.2123
H11	3.0907	4.9110	4.7712	4.2192	2.5804	3.6809	2.8234	2.1754	1.7781	1.7751		1.1006	2.5180	4.6729
C12	2.1693	4.7150	4.2337	3.9169	2.7565	3.2530	2.5517	1.5201	1.0987	1.0986	1.1006		2.1601	4.6004
H13	1.7678	3.7412	2.9844	2.7144	2.5318	3.6985	2.1141	1.1019	3.0840	2.4982	2.5180	2.1601		2.7678
Cl14	3.7088	2.3593	2.3697	1.7989	2.9119	4.3288	2.7385	3.2764	5.2946	5.2123	4.6729	4.6004	2.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.523	H1	C8	C12	110.631
H1	C8	H13	106.658	H2	C4	H3	109.468
H2	C4	C7	110.954	H2	C4	Cl14	106.685
H3	C4	C7	111.261	H3	C4	Cl14	107.327
C4	C7	H5	109.625	C4	C7	Cl6	105.642
C4	C7	C8	114.576	H5	C7	Cl6	105.002
H5	C7	C8	110.969	Cl6	C7	C8	110.472
C7	C4	Cl14	110.976	C7	C8	C12	114.254
C7	C8	H13	106.508	C8	C12	H9	111.380
C8	C12	H10	110.597	C8	C12	H11	111.204
H9	C12	H10	107.975	H9	C12	H11	107.897
H10	C12	H11	107.636	C12	C8	H13	109.918

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: mPW1PW91/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	H	0.048
2	H	0.104
3	H	0.099
4	C	-0.022
5	H	0.090
6	Cl	-0.114
7	C	-0.178
8	C	-0.041
9	H	0.058
10	H	0.047
11	H	0.046
12	C	-0.071
13	H	0.061
14	Cl	-0.127

	x	y	z	Total
	0.274	0.602	0.234	0.701
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>	321.740
(<r²>)^1/2	17.937

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)