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	hartrees
Energy at 0K	-1070.333383
Energy at 298.15K	-1070.342477
HF Energy	-1069.874310
Nuclear repulsion energy	341.881787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3105	1.44
2	A	3189	3044	13.70
3	A	3173	3029	10.66
4	A	3169	3025	6.73
5	A	3161	3017	1.06
6	A	3152	3009	0.11
7	A	3097	2956	7.61
8	A	3088	2948	5.25
9	A	1595	1522	6.07
10	A	1588	1515	8.75
11	A	1576	1504	7.22
12	A	1568	1497	1.91
13	A	1500	1431	7.84
14	A	1437	1372	7.44
15	A	1399	1336	8.17
16	A	1391	1327	5.47
17	A	1327	1266	18.20
18	A	1311	1251	37.71
19	A	1212	1156	13.62
20	A	1163	1110	10.27
21	A	1132	1081	0.55
22	A	1080	1031	4.22
23	A	1028	981	9.74
24	A	994	949	2.06
25	A	934	892	8.03
26	A	811	774	7.81
27	A	706	674	29.92
28	A	598	570	24.82
29	A	438	418	2.12
30	A	401	383	7.02
31	A	335	320	4.13
32	A	263	251	0.31
33	A	239	228	0.54
34	A	151	144	2.98
35	A	122	116	1.46
36	A	77	74	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	1.551	-0.134
H2	-2.202	1.531	-1.228
H3	-3.215	1.362	0.225
H4	-1.880	2.543	0.206
C5	-1.231	0.497	0.409
H6	-1.258	0.444	1.498
Cl7	-1.875	-1.228	-0.144
C8	0.202	0.676	-0.112
H9	0.533	1.685	0.164
H10	0.203	0.600	-1.203
C11	1.170	-0.350	0.481
H12	1.245	-0.278	1.566
H13	0.943	-1.365	0.166
Cl14	2.933	0.007	-0.165

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0938	1.0931	1.0967	1.5317	2.1860	2.7981	2.5575	2.7533	2.7975	3.9185	4.2550	4.2989	5.3606
H2	1.0938		1.7796	1.7844	2.1656	3.0827	2.9822	2.7854	3.0730	2.5792	4.2227	4.7912	4.4972	5.4605
H3	1.0931	1.7796		1.7827	2.1725	2.5084	2.9395	3.5021	3.7630	3.7826	4.7146	4.9373	4.9735	6.3076
H4	1.0967	1.7844	1.7827		2.1565	2.5425	3.7875	2.8155	2.5620	3.1788	4.2135	4.4243	4.8221	5.4531
C5	1.5317	2.1656	2.1725	2.1565		1.0913	1.9224	1.5350	2.1409	2.1600	2.5469	2.8403	2.8730	4.2314
H6	2.1860	3.0827	2.5084	2.5425	1.0913		2.4231	2.1861	2.5555	3.0756	2.7498	2.6060	3.1457	4.5303
Cl7	2.7981	2.9822	2.9395	3.7875	1.9224	2.4231		2.8177	3.7921	2.9634	3.2299	3.6819	2.8386	4.9637
C8	2.5575	2.7854	3.5021	2.8155	1.5350	2.1861	2.8177		1.0976	1.0945	1.5299	2.1929	2.1889	2.8115
H9	2.7533	3.0730	3.7630	2.5620	2.1409	2.5555	3.7921	1.0976		1.7769	2.1561	2.5148	3.0778	2.9465
H10	2.7975	2.5792	3.7826	3.1788	2.1600	3.0756	2.9634	1.0945	1.7769		2.1625	3.0860	2.5071	2.9799
C11	3.9185	4.2227	4.7146	4.2135	2.5469	2.7498	3.2299	1.5299	2.1561	2.1625		1.0892	1.0867	1.9114
H12	4.2550	4.7912	4.9373	4.4243	2.8403	2.6060	3.6819	2.1929	2.5148	3.0860	1.0892		1.7976	2.4346
H13	4.2989	4.4972	4.9735	4.8221	2.8730	3.1457	2.8386	2.1889	3.0778	2.5071	1.0867	1.7976		2.4393
Cl14	5.3606	5.4605	6.3076	5.4531	4.2314	4.5303	4.9637	2.8115	2.9465	2.9799	1.9114	2.4346	2.4393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.797	C1	C5	Cl7	107.672
C1	C5	C8	113.013	H2	C1	H3	108.934
H2	C1	H4	109.103	H2	C1	C5	110.028
H3	C1	H4	109.002	H3	C1	C5	110.609
H4	C1	C5	109.138	C5	C8	H9	107.661
C5	C8	H10	109.308	C5	C8	C11	112.404
H6	C5	Cl7	103.580	H6	C5	C8	111.568
Cl7	C5	C8	108.652	C8	C11	H12	112.628
C8	C11	H13	112.458	C8	C11	Cl14	109.072
H9	C8	H10	108.307	H9	C8	C11	109.189
H10	C8	C11	109.866	H12	C11	H13	111.413
H12	C11	Cl14	105.142	H13	C11	Cl14	105.586

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.518	-0.440
2	H	0.213	0.141
3	H	0.216	0.148
4	H	0.201	0.134
5	C	-0.353	0.118
6	H	0.247	0.101
7	Cl	-0.065	-0.237
8	C	-0.365	-0.048
9	H	0.228	0.082
10	H	0.236	0.096
11	C	-0.486	-0.183
12	H	0.240	0.143
13	H	0.269	0.152
14	Cl	-0.063	-0.208

	x	y	z	Total
	-1.648	2.120	1.266	2.969
CHELPG
AIM
ESP	-1.670	2.161	1.337	3.040

	x	y	z
x	10.523	0.818	-0.449
y	0.818	8.556	0.362
z	-0.449	0.362	6.307

<r²>	383.052
(<r²>)^1/2	19.572

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)