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	hartrees
Energy at 0K	-1077.629905
Energy at 298.15K	-1077.639076
Nuclear repulsion energy	349.988647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3067	5.25
2	A	3186	3048	13.58
3	A	3165	3028	18.52
4	A	3145	3009	11.58
5	A	3132	2996	10.65
6	A	3122	2987	4.22
7	A	3088	2954	19.40
8	A	3082	2949	3.23
9	A	1529	1462	4.26
10	A	1523	1457	4.70
11	A	1520	1454	8.15
12	A	1507	1442	1.41
13	A	1443	1381	7.42
14	A	1422	1361	12.81
15	A	1369	1309	7.49
16	A	1348	1290	13.94
17	A	1311	1254	19.66
18	A	1292	1236	17.36
19	A	1205	1153	8.55
20	A	1149	1100	8.84
21	A	1137	1088	2.56
22	A	1089	1042	2.46
23	A	1051	1006	17.37
24	A	977	934	2.01
25	A	933	893	6.76
26	A	794	760	13.44
27	A	776	742	32.94
28	A	641	613	30.87
29	A	443	424	2.83
30	A	414	396	5.59
31	A	342	327	3.70
32	A	258	247	0.42
33	A	245	235	0.21
34	A	153	146	2.36
35	A	119	114	1.26
36	A	80	76	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	1.512	-0.103
H2	-2.207	1.539	-1.195
H3	-3.184	1.332	0.270
H4	-1.841	2.491	0.259
C5	-1.216	0.440	0.381
H6	-1.219	0.397	1.474
Cl7	-1.836	-1.188	-0.136
C8	0.203	0.648	-0.133
H9	0.512	1.660	0.156
H10	0.207	0.610	-1.226
C11	1.200	-0.351	0.423
H12	1.228	-0.327	1.514
H13	0.974	-1.367	0.098
Cl14	2.863	0.022	-0.144

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0931	1.0917	1.0951	1.5168	2.1539	2.7212	2.5286	2.7017	2.7826	3.8896	4.1909	4.2703	5.2524
H2	1.0931		1.7729	1.7754	2.1620	3.0662	2.9488	2.7801	3.0381	2.5867	4.2188	4.7557	4.4983	5.3953
H3	1.0917	1.7729		1.7739	2.1634	2.4868	2.8863	3.4783	3.7117	3.7758	4.6984	4.8745	4.9600	6.2008
H4	1.0951	1.7754	1.7739		2.1476	2.4994	3.6999	2.7793	2.4970	3.1523	4.1656	4.3512	4.7781	5.3276
C5	1.5168	2.1620	2.1634	2.1476		1.0933	1.8172	1.5234	2.1272	2.1534	2.5426	2.8005	2.8531	4.1336
H6	2.1539	3.0662	2.4868	2.4994	1.0933		2.3422	2.1596	2.5150	3.0605	2.7412	2.5515	3.1323	4.4062
Cl7	2.7212	2.9488	2.8863	3.6999	1.8172	2.3422		2.7442	3.7027	2.9315	3.1988	3.5850	2.8261	4.8523
C8	2.5286	2.7801	3.4783	2.7793	1.5234	2.1596	2.7442		1.0964	1.0945	1.5174	2.1709	2.1699	2.7328
H9	2.7017	3.0381	3.7117	2.4970	2.1272	2.5150	3.7027	1.0964		1.7629	2.1427	2.5112	3.0623	2.8814
H10	2.7826	2.5867	3.7758	3.1523	2.1534	3.0605	2.9315	1.0945	1.7629		2.1517	3.0706	2.4997	2.9279
C11	3.8896	4.2188	4.6984	4.1656	2.5426	2.7412	3.1988	1.5174	2.1427	2.1517		1.0917	1.0894	1.7958
H12	4.1909	4.7557	4.8745	4.3512	2.8005	2.5515	3.5850	2.1709	2.5112	3.0706	1.0917		1.7744	2.3544
H13	4.2703	4.4983	4.9600	4.7781	2.8531	3.1323	2.8261	2.1699	3.0623	2.4997	1.0894	1.7744		2.3562
Cl14	5.2524	5.3953	6.2008	5.3276	4.1336	4.4062	4.8523	2.7328	2.8814	2.9279	1.7958	2.3544	2.3562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.167	C1	C5	Cl7	109.082
C1	C5	C8	112.556	H2	C1	H3	108.477
H2	C1	H4	108.463	H2	C1	C5	110.825
H3	C1	H4	108.417	H3	C1	C5	111.020
H4	C1	C5	109.565	C5	C8	H9	107.453
C5	C8	H10	109.599	C5	C8	C11	113.476
H6	C5	Cl7	104.405	H6	C5	C8	110.154
Cl7	C5	C8	110.159	C8	C11	H12	111.586
C8	C11	H13	111.637	C8	C11	Cl14	110.862
H9	C8	H10	107.150	H9	C8	C11	109.059
H10	C8	C11	109.883	H12	C11	H13	108.886
H12	C11	Cl14	106.698	H13	C11	Cl14	106.939

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

using model chemistry: mPW1PW91/6-311G**

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	-0.509
2	H	0.197
3	H	0.202
4	H	0.186
5	C	-0.269
6	H	0.219
7	Cl	-0.079
8	C	-0.311
9	H	0.200
10	H	0.209
11	C	-0.440
12	H	0.219
13	H	0.245
14	Cl	-0.069

	x	y	z	Total
	-1.404	1.757	1.053	2.483
CHELPG
AIM
ESP

	x	y	z
x	11.068	0.435	-0.242
y	0.435	9.091	0.192
z	-0.242	0.192	7.192

<r²>	366.668
(<r²>)^1/2	19.149

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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