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	hartrees
Energy at 0K	-1077.586638
Energy at 298.15K	-1077.595755
HF Energy	-1077.586638
Nuclear repulsion energy	349.229521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3048	3.91
2	A	3174	3024	15.41
3	A	3153	3003	22.36
4	A	3137	2988	9.81
5	A	3123	2975	11.21
6	A	3119	2971	3.15
7	A	3078	2932	14.88
8	A	3068	2923	12.13
9	A	1503	1431	6.78
10	A	1498	1427	8.92
11	A	1495	1424	4.48
12	A	1485	1415	2.22
13	A	1429	1361	9.58
14	A	1411	1344	14.60
15	A	1357	1293	7.21
16	A	1331	1268	12.84
17	A	1295	1234	29.23
18	A	1283	1222	9.54
19	A	1196	1139	9.28
20	A	1141	1087	7.90
21	A	1128	1074	2.23
22	A	1079	1028	2.15
23	A	1045	995	16.38
24	A	969	923	1.41
25	A	931	887	7.36
26	A	788	750	23.69
27	A	777	740	21.03
28	A	646	615	30.57
29	A	449	428	2.50
30	A	418	398	5.32
31	A	348	331	3.34
32	A	250	238	0.54
33	A	238	227	0.13
34	A	157	150	2.45
35	A	114	109	1.12
36	A	64	61	4.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.165	1.530	-0.096
H2	-2.208	1.558	-1.188
H3	-3.174	1.367	0.288
H4	-1.811	2.502	0.264
C5	-1.216	0.439	0.377
H6	-1.211	0.398	1.470
Cl7	-1.866	-1.185	-0.135
C8	0.206	0.637	-0.144
H9	0.518	1.650	0.136
H10	0.207	0.588	-1.238
C11	1.210	-0.358	0.421
H12	1.232	-0.325	1.512
H13	0.991	-1.376	0.101
Cl14	2.880	0.018	-0.141

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0936	1.0919	1.0952	1.5211	2.1544	2.7318	2.5343	2.6953	2.7957	3.9015	4.1911	4.2941	5.2670
H2	1.0936		1.7743	1.7764	2.1647	3.0665	2.9582	2.7873	3.0318	2.6029	4.2362	4.7616	4.5279	5.4187
H3	1.0919	1.7743		1.7741	2.1688	2.4878	2.8995	3.4854	3.7059	3.7902	4.7135	4.8764	4.9906	6.2178
H4	1.0952	1.7764	1.7741		2.1501	2.4984	3.7091	2.7772	2.4825	3.1601	4.1627	4.3369	4.7865	5.3234
C5	1.5211	2.1647	2.1688	2.1501		1.0935	1.8225	1.5279	2.1291	2.1576	2.5543	2.8049	2.8705	4.1504
H6	2.1544	3.0665	2.4878	2.4984	1.0935		2.3474	2.1612	2.5176	3.0624	2.7449	2.5485	3.1413	4.4133
Cl7	2.7318	2.9582	2.8995	3.7091	1.8225	2.3474		2.7592	3.7141	2.9420	3.2334	3.6128	2.8725	4.8959
C8	2.5343	2.7873	3.4854	2.7772	1.5279	2.1612	2.7592		1.0965	1.0951	1.5219	2.1725	2.1738	2.7446
H9	2.6953	3.0318	3.7059	2.4825	2.1291	2.5176	3.7141	1.0965		1.7641	2.1433	2.5113	3.0630	2.8850
H10	2.7957	2.6029	3.7902	3.1601	2.1576	3.0624	2.9420	1.0951	1.7641		2.1573	3.0738	2.5028	2.9458
C11	3.9015	4.2362	4.7135	4.1627	2.5543	2.7449	3.2334	1.5219	2.1433	2.1573		1.0919	1.0894	1.8013
H12	4.1911	4.7616	4.8764	4.3369	2.8049	2.5485	3.6128	2.1725	2.5113	3.0738	1.0919		1.7760	2.3588
H13	4.2941	4.5279	4.9906	4.7865	2.8705	3.1413	2.8725	2.1738	3.0630	2.5028	1.0894	1.7760		2.3599
Cl14	5.2670	5.4187	6.2178	5.3234	4.1504	4.4133	4.8959	2.7446	2.8850	2.9458	1.8013	2.3588	2.3599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.894	C1	C5	Cl7	109.245
C1	C5	C8	112.442	H2	C1	H3	108.554
H2	C1	H4	108.507	H2	C1	C5	110.709
H3	C1	H4	108.416	H3	C1	C5	111.131
H4	C1	C5	109.454	C5	C8	H9	107.297
C5	C8	H10	109.576	C5	C8	C11	113.759
H6	C5	Cl7	104.425	H6	C5	C8	109.955
Cl7	C5	C8	110.576	C8	C11	H12	111.378
C8	C11	H13	111.639	C8	C11	Cl14	111.075
H9	C8	H10	107.203	H9	C8	C11	108.792
H10	C8	C11	109.972	H12	C11	H13	109.022
H12	C11	Cl14	106.644	H13	C11	Cl14	106.851

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

using model chemistry: wB97X-D/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	-0.580
2	H	0.179
3	H	0.182
4	H	0.164
5	C	-0.013
6	H	0.200
7	Cl	-0.094
8	C	-0.367
9	H	0.178
10	H	0.194
11	C	-0.461
12	H	0.199
13	H	0.221
14	Cl	-0.003

	x	y	z	Total
	-1.425	1.804	1.087	2.543
CHELPG
AIM
ESP

	x	y	z
x	12.414	0.389	-0.216
y	0.389	10.383	0.099
z	-0.216	0.099	8.620

<r²>	368.884
(<r²>)^1/2	19.206

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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