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	hartrees
Energy at 0K	-55.897034
Energy at 298.15K	-55.906313
Nuclear repulsion energy	132.805163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3081	5.05
2	A	3304	3015	12.27
3	A	3278	2991	8.14
4	A	3262	2976	37.57
5	A	3239	2955	58.86
6	A	3224	2942	7.35
7	A	3179	2901	16.32
8	A	3151	2875	44.60
9	A	1645	1501	9.59
10	A	1638	1494	9.03
11	A	1627	1484	1.96
12	A	1614	1473	9.30
13	A	1562	1425	4.69
14	A	1538	1404	1.06
15	A	1468	1340	9.00
16	A	1446	1320	1.89
17	A	1418	1294	16.27
18	A	1356	1237	21.44
19	A	1312	1197	17.58
20	A	1236	1128	0.59
21	A	1200	1095	2.44
22	A	1171	1068	3.22
23	A	1108	1011	0.65
24	A	1036	946	7.37
25	A	892	814	0.56
26	A	884	806	22.58
27	A	736	671	44.37
28	A	645	589	118.47
29	A	485	443	3.49
30	A	394	359	4.33
31	A	299	273	0.17
32	A	250	228	0.62
33	A	225	206	5.34
34	A	192	175	5.68
35	A	111	102	7.35
36	A	92	84	2.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.908	-0.501	1.501
H2	1.870	1.415	-0.202
H3	1.449	0.616	1.328
C4	1.413	0.555	0.253
H5	0.001	0.167	-1.338
Cl6	-0.891	1.979	-0.051
C7	-0.002	0.310	-0.269
C8	-0.786	-0.787	0.461
H9	-2.813	-0.240	-0.143
H10	-2.635	-1.911	0.370
H11	-2.044	-1.413	-1.206
C12	-2.154	-1.101	-0.170
H13	-0.169	-1.681	0.444
Cl14	2.515	-0.888	-0.214

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7804	2.6140	2.8388	3.0548	2.9254	2.1475	1.0860	2.5303	2.5005	3.0748	2.1699	1.7482	3.8487
H2	3.7804		1.7768	1.0754	2.5184	2.8218	2.1755	3.5136	4.9679	5.6294	4.9324	4.7466	3.7634	2.3921
H3	2.6140	1.7768		1.0770	3.0666	3.0382	2.1795	2.7778	4.5896	4.8975	4.7688	4.2635	2.9456	2.4039
C4	2.8388	1.0754	1.0770		2.1622	2.7249	1.5282	2.5844	4.3184	4.7415	4.2372	3.9556	2.7457	1.8754
H5	3.0548	2.5184	3.0666	2.1622		2.3945	1.0781	2.1826	3.0841	3.7659	2.5874	2.7596	2.5726	2.9491
Cl6	2.9254	2.8218	3.0382	2.7249	2.3945		1.9032	2.8145	2.9377	4.2838	3.7641	3.3311	3.7628	4.4549
C7	2.1475	2.1755	2.1795	1.5282	1.0781	1.9032		1.5329	2.8670	3.5032	2.8311	2.5752	2.1212	2.7886
C8	1.0860	3.5136	2.7778	2.5844	2.1826	2.8145	1.5329		2.1846	2.1659	2.1804	1.5392	1.0864	3.3713
H9	2.5303	4.9679	4.5896	4.3184	3.0841	2.9377	2.8670	2.1846		1.7565	1.7594	1.0840	3.0676	5.3682
H10	2.5005	5.6294	4.8975	4.7415	3.7659	4.2838	3.5032	2.1659	1.7565		1.7556	1.0859	2.4779	5.2835
H11	3.0748	4.9324	4.7688	4.2372	2.5874	3.7641	2.8311	2.1804	1.7594	1.7556		1.0875	2.5123	4.6956
C12	2.1699	4.7466	4.2635	3.9556	2.7596	3.3311	2.5752	1.5392	1.0840	1.0859	1.0875		2.1575	4.6747
H13	1.7482	3.7634	2.9456	2.7457	2.5726	3.7628	2.1212	1.0864	3.0676	2.4779	2.5123	2.1575		2.8755
Cl14	3.8487	2.3921	2.4039	1.8754	2.9491	4.4549	2.7886	3.3713	5.3682	5.2835	4.6956	4.6747	2.8755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.973	H1	C8	C12	110.298
H1	C8	H13	107.174	H2	C4	H3	111.274
H2	C4	C7	112.185	H2	C4	Cl14	105.065
H3	C4	C7	112.408	H3	C4	Cl14	105.824
C4	C7	H5	110.935	C4	C7	Cl6	104.612
C4	C7	C8	115.189	H5	C7	Cl6	103.370
H5	C7	C8	112.247	Cl6	C7	C8	109.518
C7	C4	Cl14	109.611	C7	C8	C12	113.909
C7	C8	H13	106.924	C8	C12	H9	111.592
C8	C12	H10	109.992	C8	C12	H11	111.045
H9	C12	H10	108.092	H9	C12	H11	108.234
H10	C12	H11	107.755	C12	C8	H13	109.300

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: HF/CEP-121G

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	H	0.153
2	H	0.233
3	H	0.212
4	C	-0.403
5	H	0.213
6	Cl	-0.091
7	C	-0.244
8	C	-0.177
9	H	0.169
10	H	0.158
11	H	0.143
12	C	-0.461
13	H	0.166
14	Cl	-0.070

	x	y	z	Total
	-0.627	-0.774	0.464	1.099
CHELPG
AIM
ESP

	x	y	z
x	10.168	-2.158	-0.375
y	-2.158	10.924	0.473
z	-0.375	0.473	6.906

<r²>	200.716
(<r²>)^1/2	14.167

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)