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	hartrees
Energy at 0K	-1075.194269
Energy at 298.15K	-1075.203681
Nuclear repulsion energy	349.631118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3023	7.85
2	A	3268	2969	45.54
3	A	3256	2958	18.26
4	A	3250	2953	25.65
5	A	3236	2940	6.58
6	A	3234	2938	0.51
7	A	3190	2898	20.97
8	A	3172	2882	13.88
9	A	1618	1470	2.62
10	A	1614	1467	2.87
11	A	1608	1461	7.82
12	A	1601	1454	0.69
13	A	1544	1403	4.94
14	A	1535	1395	11.32
15	A	1466	1332	11.02
16	A	1441	1310	20.24
17	A	1402	1273	24.02
18	A	1386	1260	36.38
19	A	1282	1165	4.39
20	A	1219	1107	11.85
21	A	1199	1089	0.24
22	A	1151	1045	5.93
23	A	1099	998	11.50
24	A	1038	943	1.71
25	A	984	894	10.15
26	A	841	764	10.09
27	A	800	727	54.67
28	A	662	602	53.60
29	A	470	427	3.08
30	A	435	395	7.56
31	A	364	331	4.18
32	A	270	246	0.55
33	A	257	234	0.31
34	A	164	149	2.71
35	A	121	109	1.17
36	A	80	73	4.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.161	1.526	-0.096
H2	-2.201	1.557	-1.179
H3	-3.161	1.356	0.281
H4	-1.815	2.490	0.266
C5	-1.212	0.439	0.379
H6	-1.211	0.391	1.459
Cl7	-1.863	-1.181	-0.137
C8	0.207	0.630	-0.145
H9	0.516	1.638	0.117
H10	0.209	0.562	-1.227
C11	1.209	-0.356	0.435
H12	1.247	-0.300	1.513
H13	1.004	-1.369	0.134
Cl14	2.871	0.018	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0842	1.0827	1.0865	1.5191	2.1466	2.7232	2.5326	2.6876	2.7974	3.8957	4.1873	4.2951	5.2535
H2	1.0842		1.7593	1.7629	2.1578	3.0493	2.9485	2.7800	3.0114	2.6078	4.2295	4.7518	4.5337	5.4004
H3	1.0827	1.7593		1.7607	2.1567	2.4741	2.8802	3.4724	3.6918	3.7770	4.6959	4.8673	4.9795	6.1940
H4	1.0865	1.7629	1.7607		2.1408	2.4891	3.6931	2.7785	2.4864	3.1694	4.1556	4.3258	4.7807	5.3142
C5	1.5191	2.1578	2.1567	2.1408		1.0808	1.8204	1.5247	2.1188	2.1479	2.5482	2.8062	2.8701	4.1380
H6	2.1466	3.0493	2.4741	2.4891	1.0808		2.3324	2.1548	2.5177	3.0433	2.7318	2.5539	3.1239	4.4023
Cl7	2.7232	2.9485	2.8802	3.6931	1.8204	2.3324		2.7498	3.6964	2.9180	3.2313	3.6285	2.8854	4.8833
C8	2.5326	2.7800	3.4724	2.7785	1.5247	2.1548	2.7498		1.0863	1.0842	1.5199	2.1663	2.1694	2.7333
H9	2.6876	3.0114	3.6918	2.4864	2.1188	2.5177	3.6964	1.0863		1.7491	2.1338	2.4969	3.0457	2.8704
H10	2.7974	2.6078	3.7770	3.1694	2.1479	3.0433	2.9180	1.0842	1.7491		2.1456	3.0538	2.4922	2.9248
C11	3.8957	4.2295	4.6959	4.1556	2.5482	2.7318	3.2313	1.5199	2.1338	2.1456		1.0798	1.0767	1.8000
H12	4.1873	4.7518	4.8673	4.3258	2.8062	2.5539	3.6285	2.1663	2.4969	3.0538	1.0798		1.7614	2.3426
H13	4.2951	4.5337	4.9795	4.7807	2.8701	3.1239	2.8854	2.1694	3.0457	2.4922	1.0767	1.7614		2.3428
Cl14	5.2535	5.4004	6.1940	5.3142	4.1380	4.4023	4.8833	2.7333	2.8704	2.9248	1.8000	2.3426	2.3428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.167	C1	C5	Cl7	108.928
C1	C5	C8	112.617	H2	C1	H3	108.562
H2	C1	H4	108.614	H2	C1	C5	110.852
H3	C1	H4	108.521	H3	C1	C5	110.858
H4	C1	C5	109.373	C5	C8	H9	107.292
C5	C8	H10	109.683	C5	C8	C11	113.641
H6	C5	Cl7	104.091	H6	C5	C8	110.424
Cl7	C5	C8	110.264	C8	C11	H12	111.758
C8	C11	H13	112.203	C8	C11	Cl14	110.553
H9	C8	H10	107.393	H9	C8	C11	108.782
H10	C8	C11	109.831	H12	C11	H13	109.531
H12	C11	Cl14	106.159	H13	C11	Cl14	106.322

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

using model chemistry: HF/6-311G**

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	-0.184
2	H	0.114
3	H	0.124
4	H	0.100
5	C	-0.242
6	H	0.156
7	Cl	-0.154
8	C	-0.154
9	H	0.126
10	H	0.139
11	C	-0.194
12	H	0.145
13	H	0.179
14	Cl	-0.154

	x	y	z	Total
	-1.463	1.966	1.198	2.727
CHELPG
AIM
ESP

	x	y	z
x	11.408	0.579	-0.318
y	0.579	9.382	0.191
z	-0.318	0.191	7.251

<r²>	369.790
(<r²>)^1/2	19.230

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

using model chemistry: HF/6-311G**

States and conformations

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