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	hartrees
Energy at 0K	-1077.650330
Energy at 298.15K	-1077.659384
Nuclear repulsion energy	350.434019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3048	3.67
2	A	3169	3031	13.43
3	A	3148	3012	18.12
4	A	3127	2991	10.76
5	A	3112	2977	11.00
6	A	3103	2969	4.33
7	A	3069	2936	18.88
8	A	3064	2931	6.27
9	A	1495	1430	4.73
10	A	1491	1426	3.94
11	A	1486	1421	10.78
12	A	1473	1409	1.61
13	A	1411	1350	9.13
14	A	1395	1335	13.32
15	A	1340	1282	7.60
16	A	1320	1262	12.85
17	A	1284	1228	19.84
18	A	1265	1211	17.17
19	A	1183	1132	8.39
20	A	1131	1082	5.42
21	A	1123	1074	4.76
22	A	1075	1029	1.71
23	A	1036	991	18.32
24	A	960	918	1.78
25	A	920	880	6.45
26	A	783	749	14.47
27	A	764	731	32.10
28	A	631	603	32.07
29	A	434	415	2.64
30	A	409	391	5.65
31	A	335	320	3.39
32	A	253	242	0.31
33	A	242	231	0.20
34	A	148	142	2.51
35	A	119	114	1.09
36	A	76	73	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	1.507	-0.105
H2	-2.209	1.531	-1.196
H3	-3.186	1.323	0.267
H4	-1.850	2.487	0.254
C5	-1.216	0.442	0.382
H6	-1.220	0.398	1.474
Cl7	-1.826	-1.190	-0.136
C8	0.201	0.653	-0.129
H9	0.511	1.661	0.168
H10	0.204	0.624	-1.223
C11	1.194	-0.353	0.417
H12	1.220	-0.340	1.507
H13	0.966	-1.362	0.079
Cl14	2.858	0.024	-0.142

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0923	1.0907	1.0941	1.5147	2.1533	2.7198	2.5268	2.7062	2.7753	3.8853	4.1888	4.2601	5.2494
H2	1.0923		1.7716	1.7741	2.1588	3.0641	2.9449	2.7775	3.0453	2.5780	4.2104	4.7497	4.4807	5.3904
H3	1.0907	1.7716		1.7725	2.1613	2.4855	2.8858	3.4754	3.7137	3.7687	4.6923	4.8697	4.9488	6.1959
H4	1.0941	1.7741	1.7725		2.1448	2.4998	3.6979	2.7777	2.5023	3.1422	4.1661	4.3569	4.7729	5.3282
C5	1.5147	2.1588	2.1613	2.1448		1.0928	1.8177	1.5210	2.1244	2.1506	2.5379	2.7945	2.8479	4.1289
H6	2.1533	3.0641	2.4855	2.4998	1.0928		2.3405	2.1577	2.5096	3.0582	2.7405	2.5491	3.1346	4.4027
Cl7	2.7198	2.9449	2.8858	3.6979	1.8177	2.3405		2.7396	3.6988	2.9312	3.1820	3.5630	2.8057	4.8387
C8	2.5268	2.7775	3.4754	2.7777	1.5210	2.1577	2.7396		1.0956	1.0940	1.5155	2.1685	2.1662	2.7308
H9	2.7062	3.0453	3.7137	2.5023	2.1244	2.5096	3.6988	1.0956		1.7622	2.1413	2.5102	3.0591	2.8788
H10	2.7753	2.5780	3.7687	3.1422	2.1506	3.0582	2.9312	1.0940	1.7622		2.1498	3.0681	2.4939	2.9279
C11	3.8853	4.2104	4.6923	4.1661	2.5379	2.7405	3.1820	1.5155	2.1413	2.1498		1.0910	1.0887	1.7952
H12	4.1888	4.7497	4.8697	4.3569	2.7945	2.5491	3.5630	2.1685	2.5102	3.0681	1.0910		1.7748	2.3531
H13	4.2601	4.4807	4.9488	4.7729	2.8479	3.1346	2.8057	2.1662	3.0591	2.4939	1.0887	1.7748		2.3557
Cl14	5.2494	5.3904	6.1959	5.3282	4.1289	4.4027	4.8387	2.7308	2.8788	2.9279	1.7952	2.3531	2.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.297	C1	C5	Cl7	109.071
C1	C5	C8	112.687	H2	C1	H3	108.490
H2	C1	H4	108.476	H2	C1	C5	110.768
H3	C1	H4	108.442	H3	C1	C5	111.054
H4	C1	C5	109.540	C5	C8	H9	107.450
C5	C8	H10	109.574	C5	C8	C11	113.402
H6	C5	Cl7	104.282	H6	C5	C8	110.200
Cl7	C5	C8	109.965	C8	C11	H12	111.571
C8	C11	H13	111.517	C8	C11	Cl14	110.864
H9	C8	H10	107.183	H9	C8	C11	109.127
H10	C8	C11	109.890	H12	C11	H13	109.022
H12	C11	Cl14	106.673	H13	C11	Cl14	106.969

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

using model chemistry: B1B95/6-31+G**

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	-0.617
2	H	0.180
3	H	0.183
4	H	0.166
5	C	0.001
6	H	0.205
7	Cl	-0.086
8	C	-0.347
9	H	0.182
10	H	0.197
11	C	-0.490
12	H	0.202
13	H	0.224
14	Cl	-0.002

	x	y	z	Total
	-1.421	1.774	1.062	2.509
CHELPG
AIM
ESP

	x	y	z
x	12.634	0.332	-0.211
y	0.332	10.490	0.080
z	-0.211	0.080	8.638

<r²>	365.984
(<r²>)^1/2	19.131

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

using model chemistry: B1B95/6-31+G**

States and conformations

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