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	hartrees
Energy at 0K	-1075.223387
Energy at 298.15K	-1075.232795
HF Energy	-1075.223387
Nuclear repulsion energy	350.586432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3004	6.41
2	A	3259	2954	39.02
3	A	3246	2942	23.97
4	A	3239	2936	24.82
5	A	3227	2925	2.33
6	A	3222	2921	0.84
7	A	3183	2885	22.95
8	A	3168	2872	12.65
9	A	1622	1470	3.63
10	A	1615	1464	2.45
11	A	1608	1458	8.40
12	A	1602	1452	0.75
13	A	1544	1399	3.33
14	A	1532	1389	8.62
15	A	1466	1329	8.96
16	A	1438	1304	16.63
17	A	1397	1266	17.01
18	A	1383	1254	31.79
19	A	1278	1158	5.36
20	A	1217	1103	9.19
21	A	1196	1084	0.38
22	A	1148	1040	5.26
23	A	1095	993	11.40
24	A	1037	940	1.15
25	A	983	891	9.35
26	A	840	762	9.02
27	A	801	726	49.77
28	A	665	603	44.35
29	A	470	426	2.98
30	A	436	395	7.28
31	A	363	329	4.05
32	A	271	246	0.39
33	A	258	234	0.26
34	A	164	149	2.27
35	A	121	110	1.37
36	A	81	73	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.148	1.530	-0.091
H2	-2.196	1.562	-1.171
H3	-3.146	1.375	0.291
H4	-1.791	2.490	0.265
C5	-1.209	0.434	0.375
H6	-1.206	0.391	1.453
Cl7	-1.882	-1.170	-0.136
C8	0.213	0.619	-0.144
H9	0.525	1.621	0.126
H10	0.215	0.566	-1.225
C11	1.219	-0.367	0.423
H12	1.250	-0.328	1.499
H13	1.017	-1.375	0.114
Cl14	2.875	0.017	-0.142

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0815	1.0801	1.0839	1.5168	2.1376	2.7142	2.5314	2.6839	2.7928	3.8986	4.1873	4.3009	5.2467
H2	1.0815		1.7537	1.7572	2.1528	3.0387	2.9381	2.7827	3.0150	2.6087	4.2329	4.7515	4.5378	5.3999
H3	1.0801	1.7537		1.7555	2.1551	2.4661	2.8735	3.4706	3.6837	3.7748	4.7015	4.8674	4.9921	6.1880
H4	1.0839	1.7572	1.7555		2.1395	2.4820	3.6834	2.7721	2.4781	3.1537	4.1528	4.3262	4.7795	5.2969
C5	1.5168	2.1528	2.1551	2.1395		1.0787	1.8135	1.5251	2.1163	2.1458	2.5570	2.8097	2.8800	4.1381
H6	2.1376	3.0387	2.4661	2.4820	1.0787		2.3276	2.1489	2.5047	3.0366	2.7415	2.5603	3.1388	4.3982
Cl7	2.7142	2.9381	2.8735	3.6834	1.8135	2.3276		2.7552	3.6955	2.9323	3.2518	3.6330	2.9168	4.9035
C8	2.5314	2.7827	3.4706	2.7721	1.5251	2.1489	2.7552		1.0839	1.0817	1.5183	2.1622	2.1650	2.7296
H9	2.6839	3.0150	3.6837	2.4781	2.1163	2.5047	3.6955	1.0839		1.7420	2.1260	2.4919	3.0357	2.8577
H10	2.7928	2.6087	3.7748	3.1537	2.1458	3.0366	2.9323	1.0817	1.7420		2.1431	3.0484	2.4901	2.9243
C11	3.8986	4.2329	4.7015	4.1528	2.5570	2.7415	3.2518	1.5183	2.1260	2.1431		1.0776	1.0735	1.7919
H12	4.1873	4.7515	4.8674	4.3262	2.8097	2.5603	3.6330	2.1622	2.4919	3.0484	1.0776		1.7524	2.3353
H13	4.3009	4.5378	4.9921	4.7795	2.8800	3.1388	2.9168	2.1650	3.0357	2.4901	1.0735	1.7524		2.3360
Cl14	5.2467	5.3999	6.1880	5.2969	4.1381	4.3982	4.9035	2.7296	2.8577	2.9243	1.7919	2.3353	2.3360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.734	C1	C5	Cl7	108.850
C1	C5	C8	112.643	H2	C1	H3	108.446
H2	C1	H4	108.480	H2	C1	C5	110.782
H3	C1	H4	108.429	H3	C1	C5	111.055
H4	C1	C5	109.577	C5	C8	H9	107.208
C5	C8	H10	109.632	C5	C8	C11	114.314
H6	C5	Cl7	104.286	H6	C5	C8	110.056
Cl7	C5	C8	110.935	C8	C11	H12	111.673
C8	C11	H13	112.163	C8	C11	Cl14	110.826
H9	C8	H10	107.098	H9	C8	C11	108.415
H10	C8	C11	109.889	H12	C11	H13	109.108
H12	C11	Cl14	106.258	H13	C11	Cl14	106.515

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

using model chemistry: HF/Def2TZVPP

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	-0.190
2	H	0.068
3	H	0.082
4	H	0.057
5	C	0.140
6	H	0.055
7	Cl	-0.222
8	C	-0.100
9	H	0.057
10	H	0.065
11	C	0.018
12	H	0.071
13	H	0.095
14	Cl	-0.195

	x	y	z	Total
	-1.411	1.767	1.113	2.520
CHELPG
AIM
ESP

	x	y	z
x	12.277	0.338	-0.211
y	0.338	10.219	0.117
z	-0.211	0.117	8.383

<r²>	367.405
(<r²>)^1/2	19.168

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

using model chemistry: HF/Def2TZVPP

States and conformations

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