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	hartrees
Energy at 0K	-1077.666638
Energy at 298.15K	-1077.675750
HF Energy	-1077.666638
Nuclear repulsion energy	349.462513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3042	5.92
2	A	3156	3018	16.30
3	A	3135	2999	24.57
4	A	3119	2983	10.23
5	A	3108	2973	10.13
6	A	3105	2970	3.19
7	A	3064	2931	15.25
8	A	3055	2922	8.81
9	A	1496	1431	4.66
10	A	1492	1427	7.79
11	A	1491	1427	6.29
12	A	1481	1416	1.14
13	A	1421	1359	8.67
14	A	1407	1346	14.02
15	A	1353	1294	7.00
16	A	1331	1273	12.58
17	A	1295	1238	26.84
18	A	1282	1226	14.87
19	A	1193	1141	7.55
20	A	1139	1089	9.74
21	A	1126	1077	2.49
22	A	1077	1030	2.09
23	A	1044	998	16.04
24	A	969	927	1.99
25	A	928	888	7.25
26	A	789	754	14.70
27	A	774	741	31.94
28	A	641	613	32.01
29	A	448	428	2.44
30	A	416	398	5.13
31	A	347	332	3.32
32	A	249	239	0.57
33	A	238	227	0.16
34	A	156	149	2.31
35	A	116	111	1.00
36	A	66	63	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	1.530	-0.095
H2	-2.202	1.557	-1.186
H3	-3.167	1.369	0.289
H4	-1.803	2.500	0.263
C5	-1.214	0.439	0.377
H6	-1.208	0.395	1.467
Cl7	-1.869	-1.182	-0.136
C8	0.207	0.632	-0.146
H9	0.518	1.647	0.123
H10	0.205	0.572	-1.238
C11	1.210	-0.355	0.427
H12	1.238	-0.308	1.516
H13	0.994	-1.374	0.118
Cl14	2.878	0.016	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0923	1.0906	1.0940	1.5184	2.1525	2.7282	2.5306	2.6879	2.7950	3.8955	4.1842	4.2923	5.2595
H2	1.0923		1.7726	1.7747	2.1605	3.0625	2.9526	2.7818	3.0197	2.6013	4.2309	4.7548	4.5289	5.4099
H3	1.0906	1.7726		1.7723	2.1647	2.4847	2.8938	3.4800	3.6985	3.7863	4.7061	4.8696	4.9869	6.2090
H4	1.0940	1.7747	1.7723		2.1469	2.4976	3.7051	2.7744	2.4767	3.1631	4.1543	4.3244	4.7814	5.3149
C5	1.5184	2.1605	2.1647	2.1469		1.0916	1.8224	1.5253	2.1260	2.1534	2.5511	2.8044	2.8691	4.1459
H6	2.1525	3.0625	2.4847	2.4976	1.0916		2.3440	2.1583	2.5200	3.0570	2.7368	2.5446	3.1304	4.4076
Cl7	2.7282	2.9526	2.8938	3.7051	1.8224	2.3440		2.7563	3.7102	2.9314	3.2377	3.6252	2.8807	4.8953
C8	2.5306	2.7818	3.4800	2.7744	1.5253	2.1583	2.7563		1.0951	1.0937	1.5196	2.1698	2.1715	2.7414
H9	2.6879	3.0197	3.6985	2.4767	2.1260	2.5200	3.7102	1.0951		1.7621	2.1394	2.5056	3.0585	2.8811
H10	2.7950	2.6013	3.7863	3.1631	2.1534	3.0570	2.9314	1.0937	1.7621		2.1545	3.0699	2.5002	2.9414
C11	3.8955	4.2309	4.7061	4.1543	2.5511	2.7368	3.2377	1.5196	2.1394	2.1545		1.0901	1.0874	1.8006
H12	4.1842	4.7548	4.8696	4.3244	2.8044	2.5446	3.6252	2.1698	2.5056	3.0699	1.0901		1.7751	2.3552
H13	4.2923	4.5289	4.9869	4.7814	2.8691	3.1304	2.8807	2.1715	3.0585	2.5002	1.0874	1.7751		2.3554
Cl14	5.2595	5.4099	6.2090	5.3149	4.1459	4.4076	4.8953	2.7414	2.8811	2.9414	1.8006	2.3552	2.3554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.050	C1	C5	Cl7	109.161
C1	C5	C8	112.488	H2	C1	H3	108.600
H2	C1	H4	108.538	H2	C1	C5	110.643
H3	C1	H4	108.446	H3	C1	C5	111.084
H4	C1	C5	109.465	C5	C8	H9	107.304
C5	C8	H10	109.510	C5	C8	C11	113.825
H6	C5	Cl7	104.282	H6	C5	C8	110.016
Cl7	C5	C8	110.527	C8	C11	H12	111.429
C8	C11	H13	111.738	C8	C11	Cl14	111.032
H9	C8	H10	107.234	H9	C8	C11	108.726
H10	C8	C11	109.999	H12	C11	H13	109.211
H12	C11	Cl14	106.520	H13	C11	Cl14	106.665

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

using model chemistry: wB97X-D/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	-0.268
2	H	0.140
3	H	0.149
4	H	0.127
5	C	-0.315
6	H	0.187
7	Cl	-0.103
8	C	-0.206
9	H	0.152
10	H	0.165
11	C	-0.303
12	H	0.175
13	H	0.203
14	Cl	-0.104

	x	y	z	Total
	-1.388	1.863	1.087	2.565
CHELPG
AIM
ESP

	x	y	z
x	12.038	0.464	-0.310
y	0.464	9.821	0.154
z	-0.310	0.154	7.609

<r²>	368.550
(<r²>)^1/2	19.198

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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