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	hartrees
Energy at 0K	-187.118365
Energy at 298.15K	-187.127238
Nuclear repulsion energy	202.601220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3110	7.44
2	A	3161	3038	22.56
3	A	3152	3030	24.82
4	A	3146	3023	6.56
5	A	3134	3012	44.89
6	A	3102	2982	4.85
7	A	3052	2934	10.99
8	A	3046	2928	34.17
9	A	1532	1472	13.35
10	A	1522	1463	13.03
11	A	1505	1446	4.39
12	A	1499	1441	14.31
13	A	1444	1388	12.99
14	A	1412	1357	0.61
15	A	1354	1301	5.00
16	A	1326	1275	0.75
17	A	1304	1253	7.81
18	A	1247	1199	4.82
19	A	1206	1159	10.23
20	A	1152	1108	1.63
21	A	1101	1059	2.75
22	A	1084	1042	1.58
23	A	1050	1009	0.27
24	A	965	928	14.94
25	A	837	805	0.88
26	A	823	791	24.50
27	A	674	648	31.76
28	A	601	578	64.28
29	A	458	440	2.43
30	A	367	353	2.98
31	A	277	266	0.32
32	A	234	225	0.58
33	A	209	201	4.39
34	A	180	173	5.74
35	A	106	102	4.40
36	A	91	88	2.63

Atom	x (Å)	y (Å)	z (Å)
H1	-0.845	-0.405	1.499
H2	2.090	1.249	-0.272
H3	1.595	0.532	1.302
C4	1.538	0.447	0.216
H5	0.071	0.216	-1.373
Cl6	-0.615	2.109	-0.028
C7	0.102	0.340	-0.288
C8	-0.785	-0.675	0.436
H9	-2.748	0.134	-0.101
H10	-2.768	-1.577	0.374
H11	-2.150	-1.109	-1.221
C12	-2.197	-0.811	-0.165
H13	-0.268	-1.645	0.381
Cl14	2.482	-1.138	-0.228

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8062	2.6209	2.8378	3.0776	2.9504	2.1552	1.0985	2.5433	2.5174	3.0977	2.1819	1.7668	3.8199
H2	3.8062		1.7993	1.0890	2.5212	2.8486	2.1860	3.5311	4.9674	5.6574	4.9434	4.7576	3.7896	2.4194
H3	2.6209	1.7993		1.0906	3.0945	3.0231	2.1891	2.8050	4.5806	4.9337	4.8039	4.2815	3.0090	2.4320
C4	2.8378	1.0890	1.0906		2.1752	2.7310	1.5259	2.5893	4.3090	4.7610	4.2530	3.9599	2.7687	1.8972
H5	3.0776	2.5212	3.0945	2.1752		2.4211	1.0925	2.1906	3.0931	3.7850	2.5903	2.7672	2.5795	2.9932
Cl6	2.9504	2.8486	3.0231	2.7310	2.4211		1.9263	2.8281	2.9080	4.2881	3.7599	3.3243	3.7922	4.4915
C7	2.1552	2.1860	2.1891	1.5259	1.0925	1.9263		1.5302	2.8632	3.5145	2.8357	2.5741	2.1270	2.8024
C8	1.0985	3.5311	2.8050	2.5893	2.1906	2.8281	1.5302		2.1900	2.1797	2.1903	1.5408	1.1001	3.3656
H9	2.5433	4.9674	4.5806	4.3090	3.0931	2.9080	2.8632	2.1900		1.7758	1.7767	1.0956	3.0895	5.3837
H10	2.5174	5.6574	4.9337	4.7610	3.7850	4.2881	3.5145	2.1797	1.7758		1.7736	1.0969	2.5012	5.3030
H11	3.0977	4.9434	4.8039	4.2530	2.5903	3.7599	2.8357	2.1903	1.7767	1.7736		1.0984	2.5288	4.7373
C12	2.1819	4.7576	4.2815	3.9599	2.7672	3.3243	2.5741	1.5408	1.0956	1.0969	1.0984		2.1713	4.6911
H13	1.7668	3.7896	3.0090	2.7687	2.5795	3.7922	2.1270	1.1001	3.0895	2.5012	2.5288	2.1713		2.8619
Cl14	3.8199	2.4194	2.4320	1.8972	2.9932	4.4915	2.8024	3.3656	5.3837	5.3030	4.7373	4.6911	2.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.039	H1	C8	C12	110.396
H1	C8	H13	106.954	H2	C4	H3	111.273
H2	C4	C7	112.362	H2	C4	Cl14	104.980
H3	C4	C7	112.510	H3	C4	Cl14	105.783
C4	C7	H5	111.274	C4	C7	Cl6	103.969
C4	C7	C8	115.832	H5	C7	Cl6	103.148
H5	C7	C8	112.206	Cl6	C7	C8	109.271
C7	C4	Cl14	109.424	C7	C8	C12	113.900
C7	C8	H13	106.791	C8	C12	H9	111.213
C8	C12	H10	110.317	C8	C12	H11	111.065
H9	C12	H10	108.182	H9	C12	H11	108.157
H10	C12	H11	107.784	C12	C8	H13	109.474

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

using model chemistry: B3LYP/LANL2DZ

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	0.203
2	H	0.278
3	H	0.261
4	C	-0.510
5	H	0.264
6	Cl	-0.107
7	C	-0.228
8	C	-0.266
9	H	0.220
10	H	0.206
11	H	0.195
12	C	-0.629
13	H	0.206
14	Cl	-0.094

	x	y	z	Total
	-0.656	-0.581	0.338	0.939
CHELPG
AIM
ESP

	x	y	z
x	9.124	-1.974	-0.298
y	-1.974	10.592	0.543
z	-0.298	0.543	6.055

<r²>	220.246
(<r²>)^1/2	14.841

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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