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	hartrees
Energy at 0K	-1077.302378
Energy at 298.15K	-1077.311491
HF Energy	-1077.302378
Nuclear repulsion energy	351.283524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3043	3.98
2	A	3148	3026	13.18
3	A	3127	3006	18.72
4	A	3108	2987	11.30
5	A	3096	2976	8.44
6	A	3086	2966	2.42
7	A	3055	2936	19.76
8	A	3050	2931	2.33
9	A	1491	1433	3.36
10	A	1490	1432	5.04
11	A	1481	1423	10.22
12	A	1470	1413	1.13
13	A	1409	1354	7.90
14	A	1394	1340	9.33
15	A	1340	1288	6.96
16	A	1321	1270	8.74
17	A	1281	1231	13.74
18	A	1264	1214	18.05
19	A	1182	1136	8.53
20	A	1130	1087	5.58
21	A	1126	1082	3.69
22	A	1075	1033	1.41
23	A	1036	996	17.03
24	A	962	924	1.55
25	A	922	887	5.85
26	A	784	754	14.50
27	A	770	740	29.09
28	A	636	611	26.01
29	A	439	422	2.44
30	A	411	395	5.00
31	A	338	325	3.43
32	A	253	243	0.27
33	A	244	235	0.18
34	A	150	145	2.07
35	A	119	115	1.26
36	A	77	74	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.172	1.505	-0.104
H2	-2.204	1.519	-1.193
H3	-3.181	1.337	0.271
H4	-1.824	2.477	0.250
C5	-1.222	0.417	0.377
H6	-1.220	0.403	1.468
Cl7	-1.848	-1.175	-0.136
C8	0.205	0.648	-0.126
H9	0.508	1.650	0.185
H10	0.213	0.617	-1.216
C11	1.221	-0.346	0.423
H12	1.241	-0.313	1.512
H13	0.980	-1.357	0.109
Cl14	2.865	0.018	-0.147

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0900	1.0897	1.0914	1.5225	2.1424	2.6993	2.5271	2.6988	2.7778	3.9012	4.1910	4.2629	5.2519
H2	1.0900		1.7694	1.7736	2.1551	3.0485	2.9153	2.7756	3.0448	2.5805	4.2222	4.7481	4.4841	5.3892
H3	1.0897	1.7694		1.7728	2.1675	2.4802	2.8723	3.4786	3.7031	3.7754	4.7159	4.8805	4.9599	6.2024
H4	1.0914	1.7736	1.7728		2.1504	2.4800	3.6722	2.7579	2.4750	3.1244	4.1565	4.3328	4.7525	5.3097
C5	1.5225	2.1551	2.1675	2.1504		1.0910	1.7854	1.5303	2.1324	2.1534	2.5598	2.8083	2.8400	4.1391
H6	2.1424	3.0485	2.4802	2.4800	1.0910		2.3354	2.1518	2.4867	3.0503	2.7589	2.5634	3.1278	4.4091
Cl7	2.6993	2.9153	2.8723	3.6722	1.7854	2.3354		2.7455	3.6918	2.9371	3.2281	3.6057	2.8444	4.8613
C8	2.5271	2.7756	3.4786	2.7579	1.5303	2.1518	2.7455		1.0917	1.0911	1.5239	2.1631	2.1625	2.7332
H9	2.6988	3.0448	3.7031	2.4750	2.1324	2.4867	3.6918	1.0917		1.7657	2.1332	2.4802	3.0450	2.8863
H10	2.7778	2.5805	3.7754	3.1244	2.1534	3.0503	2.9371	1.0911	1.7657		2.1524	3.0605	2.4986	2.9211
C11	3.9012	4.2222	4.7159	4.1565	2.5598	2.7589	3.2281	1.5239	2.1332	2.1524		1.0895	1.0861	1.7772
H12	4.1910	4.7481	4.8805	4.3328	2.8083	2.5634	3.6057	2.1631	2.4802	3.0605	1.0895		1.7686	2.3449
H13	4.2629	4.4841	4.9599	4.7525	2.8400	3.1278	2.8444	2.1625	3.0450	2.4986	1.0861	1.7686		2.3472
Cl14	5.2519	5.3892	6.2024	5.3097	4.1391	4.4091	4.8613	2.7332	2.8863	2.9211	1.7772	2.3449	2.3472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.999	C1	C5	Cl7	109.118
C1	C5	C8	111.742	H2	C1	H3	108.538
H2	C1	H4	108.796	H2	C1	C5	110.054
H3	C1	H4	108.739	H3	C1	C5	111.061
H4	C1	C5	109.606	C5	C8	H9	107.651
C5	C8	H10	109.318	C5	C8	C11	113.882
H6	C5	Cl7	106.035	H6	C5	C8	109.198
Cl7	C5	C8	111.561	C8	C11	H12	110.626
C8	C11	H13	110.781	C8	C11	Cl14	111.553
H9	C8	H10	107.978	H9	C8	C11	108.146
H10	C8	C11	109.682	H12	C11	H13	108.760
H12	C11	Cl14	107.324	H13	C11	Cl14	107.663

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.269
2	H	0.110
3	H	0.117
4	H	0.098
5	C	-0.048
6	H	0.125
7	Cl	-0.180
8	C	-0.159
9	H	0.111
10	H	0.120
11	C	-0.104
12	H	0.118
13	H	0.138
14	Cl	-0.176

	x	y	z	Total
	-1.363	1.674	1.012	2.384
CHELPG
AIM
ESP

	x	y	z
x	12.961	0.203	-0.211
y	0.203	10.598	0.071
z	-0.211	0.071	8.539

<r²>	364.066
(<r²>)^1/2	19.081

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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