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	hartrees
Energy at 0K	-1077.694488
Energy at 298.15K	-1077.703569
Nuclear repulsion energy	349.764957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3058	3.09
2	A	3170	3038	13.43
3	A	3147	3016	19.73
4	A	3130	3000	7.53
5	A	3113	2983	10.97
6	A	3107	2978	2.47
7	A	3071	2943	14.72
8	A	3061	2934	8.59
9	A	1476	1415	3.19
10	A	1471	1409	3.76
11	A	1466	1405	10.14
12	A	1457	1396	1.29
13	A	1399	1341	10.21
14	A	1388	1330	8.51
15	A	1328	1273	7.56
16	A	1310	1255	10.36
17	A	1270	1217	14.95
18	A	1248	1196	18.64
19	A	1177	1128	9.90
20	A	1128	1081	0.36
21	A	1121	1075	7.62
22	A	1076	1031	2.16
23	A	1032	989	17.68
24	A	956	916	1.17
25	A	921	883	5.67
26	A	778	746	19.28
27	A	764	733	27.49
28	A	631	605	28.30
29	A	439	420	2.44
30	A	412	395	5.32
31	A	340	326	3.46
32	A	250	240	0.38
33	A	244	234	0.10
34	A	151	145	2.09
35	A	114	109	1.34
36	A	73	70	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	1.512	-0.103
H2	-2.212	1.536	-1.198
H3	-3.186	1.328	0.276
H4	-1.842	2.495	0.257
C5	-1.214	0.446	0.380
H6	-1.217	0.396	1.475
Cl7	-1.835	-1.190	-0.136
C8	0.203	0.648	-0.136
H9	0.515	1.662	0.151
H10	0.205	0.604	-1.232
C11	1.195	-0.351	0.424
H12	1.228	-0.319	1.518
H13	0.974	-1.370	0.098
Cl14	2.863	0.021	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0962	1.0947	1.0984	1.5145	2.1566	2.7228	2.5306	2.7067	2.7869	3.8868	4.1910	4.2737	5.2548
H2	1.0962		1.7793	1.7815	2.1617	3.0712	2.9489	2.7833	3.0449	2.5904	4.2187	4.7594	4.5025	5.4002
H3	1.0947	1.7793		1.7797	2.1627	2.4857	2.8862	3.4807	3.7182	3.7812	4.6938	4.8722	4.9613	6.2029
H4	1.0984	1.7815	1.7797		2.1465	2.5051	3.7050	2.7833	2.5022	3.1597	4.1653	4.3514	4.7845	5.3310
C5	1.5145	2.1617	2.1627	2.1465		1.0965	1.8238	1.5211	2.1264	2.1532	2.5376	2.8009	2.8572	4.1324
H6	2.1566	3.0712	2.4857	2.5051	1.0965		2.3436	2.1624	2.5215	3.0653	2.7356	2.5487	3.1336	4.4061
Cl7	2.7228	2.9489	2.8862	3.7050	1.8238	2.3436		2.7442	3.7067	2.9294	3.1937	3.5888	2.8250	4.8522
C8	2.5306	2.7833	3.4807	2.7833	1.5211	2.1624	2.7442		1.0993	1.0972	1.5152	2.1730	2.1730	2.7333
H9	2.7067	3.0449	3.7182	2.5022	2.1264	2.5215	3.7067	1.0993		1.7689	2.1425	2.5108	3.0673	2.8798
H10	2.7869	2.5904	3.7812	3.1597	2.1532	3.0653	2.9294	1.0972	1.7689		2.1530	3.0762	2.5015	2.9311
C11	3.8868	4.2187	4.6938	4.1653	2.5376	2.7356	3.1937	1.5152	2.1425	2.1530		1.0949	1.0924	1.8011
H12	4.1910	4.7594	4.8722	4.3514	2.8009	2.5487	3.5888	2.1730	2.5108	3.0762	1.0949		1.7847	2.3558
H13	4.2737	4.5025	4.9613	4.7845	2.8572	3.1336	2.8250	2.1730	3.0673	2.5015	1.0924	1.7847		2.3586
Cl14	5.2548	5.4002	6.2029	5.3310	4.1324	4.4061	4.8522	2.7333	2.8798	2.9311	1.8011	2.3558	2.3586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.348	C1	C5	Cl7	108.942
C1	C5	C8	112.946	H2	C1	H3	108.606
H2	C1	H4	108.536	H2	C1	C5	110.772
H3	C1	H4	108.482	H3	C1	C5	110.944
H4	C1	C5	109.436	C5	C8	H9	107.389
C5	C8	H10	109.581	C5	C8	C11	113.388
H6	C5	Cl7	103.943	H6	C5	C8	110.346
Cl7	C5	C8	109.925	C8	C11	H12	111.712
C8	C11	H13	111.858	C8	C11	Cl14	110.718
H9	C8	H10	107.277	H9	C8	C11	109.025
H10	C8	C11	109.969	H12	C11	H13	109.358
H12	C11	Cl14	106.300	H13	C11	Cl14	106.621

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

using model chemistry: mPW1PW91/aug-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	0.669
2	H	-0.049
3	H	-0.111
4	H	-0.085
5	C	-0.296
6	H	-0.245
7	Cl	-0.158
8	C	0.839
9	H	-0.208
10	H	-0.215
11	C	0.105
12	H	-0.085
13	H	-0.098
14	Cl	-0.062

	x	y	z	Total
	-1.415	1.747	1.030	2.473
CHELPG
AIM
ESP

	x	y	z
x	14.029	0.188	-0.158
y	0.188	11.632	0.030
z	-0.158	0.030	9.716

<r²>	367.149
(<r²>)^1/2	19.161

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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