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	hartrees
Energy at 0K	-1077.574943
Energy at 298.15K	-1077.584023
Nuclear repulsion energy	349.406477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3052	7.64
2	A	3142	3025	19.57
3	A	3122	3005	26.87
4	A	3106	2990	16.37
5	A	3097	2981	9.17
6	A	3087	2972	2.75
7	A	3052	2938	22.17
8	A	3045	2932	5.40
9	A	1509	1452	5.03
10	A	1500	1444	8.02
11	A	1498	1442	6.95
12	A	1482	1427	1.72
13	A	1422	1369	8.29
14	A	1405	1353	14.51
15	A	1356	1305	7.43
16	A	1339	1289	12.14
17	A	1299	1251	23.50
18	A	1283	1236	19.04
19	A	1196	1151	5.97
20	A	1138	1095	12.08
21	A	1125	1083	2.41
22	A	1076	1036	2.74
23	A	1038	999	17.16
24	A	967	931	2.88
25	A	922	887	6.88
26	A	786	757	12.11
27	A	758	730	36.69
28	A	626	602	33.30
29	A	439	423	2.79
30	A	409	394	5.33
31	A	340	327	3.50
32	A	256	246	0.45
33	A	242	233	0.25
34	A	151	146	2.32
35	A	117	112	1.12
36	A	77	74	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	1.517	-0.102
H2	-2.206	1.548	-1.194
H3	-3.180	1.341	0.270
H4	-1.839	2.497	0.258
C5	-1.215	0.444	0.381
H6	-1.221	0.395	1.472
Cl7	-1.847	-1.188	-0.137
C8	0.204	0.642	-0.134
H9	0.516	1.657	0.140
H10	0.208	0.592	-1.227
C11	1.202	-0.350	0.432
H12	1.239	-0.312	1.521
H13	0.984	-1.369	0.119
Cl14	2.869	0.019	-0.146

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0927	1.0913	1.0949	1.5153	2.1536	2.7245	2.5302	2.7001	2.7884	3.8908	4.1948	4.2811	5.2565
H2	1.0927		1.7705	1.7733	2.1629	3.0670	2.9540	2.7842	3.0331	2.5964	4.2255	4.7636	4.5175	5.4022
H3	1.0913	1.7705		1.7708	2.1629	2.4857	2.8874	3.4793	3.7120	3.7793	4.6998	4.8809	4.9710	6.2056
H4	1.0949	1.7733	1.7708		2.1489	2.5045	3.7058	2.7871	2.5029	3.1660	4.1688	4.3534	4.7890	5.3349
C5	1.5153	2.1629	2.1629	2.1489		1.0927	1.8250	1.5227	2.1274	2.1524	2.5447	2.8095	2.8625	4.1396
H6	2.1536	3.0670	2.4857	2.5045	1.0927		2.3428	2.1615	2.5268	3.0607	2.7402	2.5598	3.1317	4.4144
Cl7	2.7245	2.9540	2.8874	3.7058	1.8250	2.3428		2.7488	3.7085	2.9292	3.2130	3.6114	2.8489	4.8679
C8	2.5302	2.7842	3.4793	2.7871	1.5227	2.1615	2.7488		1.0964	1.0943	1.5162	2.1722	2.1718	2.7363
H9	2.7001	3.0331	3.7120	2.5029	2.1274	2.5268	3.7085	1.0964		1.7597	2.1405	2.5107	3.0620	2.8807
H10	2.7884	2.5964	3.7793	3.1660	2.1524	3.0607	2.9292	1.0943	1.7597		2.1508	3.0710	2.5022	2.9283
C11	3.8908	4.2255	4.6998	4.1688	2.5447	2.7402	3.2130	1.5162	2.1405	2.1508		1.0908	1.0882	1.8023
H12	4.1948	4.7636	4.8809	4.3534	2.8095	2.5598	3.6114	2.1722	2.5107	3.0710	1.0908		1.7747	2.3549
H13	4.2811	4.5175	4.9710	4.7890	2.8625	3.1317	2.8489	2.1718	3.0620	2.5022	1.0882	1.7747		2.3556
Cl14	5.2565	5.4022	6.2056	5.3349	4.1396	4.4144	4.8679	2.7363	2.8807	2.9283	1.8023	2.3549	2.3556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.285	C1	C5	Cl7	108.952
C1	C5	C8	112.791	H2	C1	H3	108.326
H2	C1	H4	108.315	H2	C1	C5	111.027
H3	C1	H4	108.189	H3	C1	C5	111.109
H4	C1	C5	109.781	C5	C8	H9	107.522
C5	C8	H10	109.576	C5	C8	C11	113.726
H6	C5	Cl7	103.986	H6	C5	C8	110.388
Cl7	C5	C8	110.067	C8	C11	H12	111.825
C8	C11	H13	111.959	C8	C11	Cl14	110.798
H9	C8	H10	106.889	H9	C8	C11	108.972
H10	C8	C11	109.904	H12	C11	H13	109.071
H12	C11	Cl14	106.363	H13	C11	Cl14	106.536

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

using model chemistry: B3PW91/6-311G*

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	-0.621
2	H	0.244
3	H	0.254
4	H	0.232
5	C	-0.357
6	H	0.272
7	Cl	-0.090
8	C	-0.420
9	H	0.252
10	H	0.261
11	C	-0.508
12	H	0.268
13	H	0.300
14	Cl	-0.088

	x	y	z	Total
	-1.388	1.835	1.070	2.538
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	368.732
(<r²>)^1/2	19.202

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

using model chemistry: B3PW91/6-311G*

States and conformations

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