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	hartrees
Energy at 0K	-1077.756753
Energy at 298.15K	-1077.765777
HF Energy	-1077.756753
Nuclear repulsion energy	356.240139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3066	2.33
2	A	3116	3008	24.29
3	A	3112	3005	11.93
4	A	3104	2997	5.47
5	A	3098	2991	22.85
6	A	3069	2963	3.03
7	A	3038	2933	30.86
8	A	3035	2930	4.91
9	A	1512	1460	8.29
10	A	1503	1451	8.23
11	A	1489	1438	5.04
12	A	1483	1431	4.71
13	A	1423	1374	4.31
14	A	1407	1358	0.30
15	A	1348	1301	6.34
16	A	1330	1284	1.65
17	A	1302	1257	10.12
18	A	1248	1205	10.92
19	A	1207	1165	13.62
20	A	1127	1088	1.10
21	A	1100	1062	1.43
22	A	1070	1033	3.95
23	A	1027	992	0.50
24	A	956	923	8.87
25	A	827	798	2.67
26	A	819	791	14.64
27	A	716	691	43.01
28	A	642	619	57.35
29	A	462	446	2.03
30	A	381	368	2.24
31	A	290	280	0.09
32	A	242	234	0.39
33	A	216	209	3.11
34	A	188	181	3.96
35	A	112	108	3.90
36	A	92	89	1.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.731	1.022	1.477
H2	-1.209	-1.732	-0.244
H3	-0.973	-0.936	1.317
C4	-1.038	-0.773	0.243
H5	0.177	0.001	-1.347
Cl6	1.551	-1.380	-0.017
C7	0.271	-0.147	-0.272
C8	0.626	1.195	0.403
H9	2.772	1.255	0.004
H10	2.061	2.829	0.359
H11	1.784	2.076	-1.214
C12	1.892	1.876	-0.146
H13	-0.215	1.869	0.251
Cl14	-2.471	0.246	-0.099

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7820	2.6003	2.8055	3.0532	2.9451	2.1529	1.0923	2.5281	2.5071	3.0762	2.1714	1.7645	3.6513
H2	3.7820		1.7675	1.0887	2.4777	2.7912	2.1686	3.5140	4.9827	5.6437	4.9396	4.7585	3.7678	2.3504
H3	2.6003	1.7675		1.0881	3.0490	2.8891	2.1670	2.8163	4.5334	4.9293	4.8045	4.2734	3.0947	2.3758
C4	2.8055	1.0887	1.0881		2.1453	2.6717	1.5397	2.5817	4.3225	4.7527	4.2668	3.9695	2.7670	1.7911
H5	3.0532	2.4777	3.0490	2.1453		2.3594	1.0891	2.1656	3.1830	3.8019	2.6282	2.8108	2.4892	2.9367
Cl6	2.9451	2.7912	2.8891	2.6717	2.3594		1.7959	2.7683	2.9046	4.2566	3.6653	3.2769	3.7077	4.3386
C7	2.1529	2.1686	2.1670	1.5397	1.0891	1.7959		1.5432	2.8801	3.5292	2.8493	2.5955	2.1383	2.7749
C8	1.0923	3.5140	2.8163	2.5817	2.1656	2.7683	1.5432		2.1838	2.1752	2.1761	1.5399	1.0883	3.2771
H9	2.5281	4.9827	4.5334	4.3225	3.1830	2.9046	2.8801	2.1838		1.7632	1.7696	1.0869	3.0594	5.3395
H10	2.5071	5.6437	4.9293	4.7527	3.8019	4.2566	3.5292	2.1752	1.7632		1.7654	1.0915	2.4723	5.2356
H11	3.0762	4.9396	4.8045	4.2668	2.6282	3.6653	2.8493	2.1761	1.7696	1.7654		1.0915	2.4878	4.7641
C12	2.1714	4.7585	4.2734	3.9695	2.8108	3.2769	2.5955	1.5399	1.0869	1.0915	1.0915		2.1449	4.6578
H13	1.7645	3.7678	3.0947	2.7670	2.4892	3.7077	2.1383	1.0883	3.0594	2.4723	2.4878	2.1449		2.8005
Cl14	3.6513	2.3504	2.3758	1.7911	2.9367	4.3386	2.7749	3.2771	5.3395	5.2356	4.7641	4.6578	2.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.330	H1	C8	C12	110.000
H1	C8	H13	108.025	H2	C4	H3	108.582
H2	C4	C7	110.002	H2	C4	Cl14	106.861
H3	C4	C7	109.913	H3	C4	Cl14	108.743
C4	C7	H5	108.164	C4	C7	Cl6	106.193
C4	C7	C8	113.740	H5	C7	Cl6	107.176
H5	C7	C8	109.502	Cl6	C7	C8	111.781
C7	C4	Cl14	112.619	C7	C8	C12	114.673
C7	C8	H13	107.437	C8	C12	H9	111.309
C8	C12	H10	110.350	C8	C12	H11	110.419
H9	C12	H10	108.074	H9	C12	H11	108.648
H10	C12	H11	107.939	C12	C8	H13	108.161

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

using model chemistry: B3LYP/TZVP

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	0.122
2	H	0.184
3	H	0.164
4	C	-0.206
5	H	0.179
6	Cl	-0.145
7	C	-0.129
8	C	-0.182
9	H	0.125
10	H	0.129
11	H	0.112
12	C	-0.347
13	H	0.125
14	Cl	-0.132

	x	y	z	Total
	0.286	0.660	0.269	0.768
CHELPG
AIM
ESP

	x	y	z
x	12.586	-1.058	0.195
y	-1.058	10.705	-0.160
z	0.195	-0.160	8.218

<r²>	327.095
(<r²>)^1/2	18.086

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

using model chemistry: B3LYP/TZVP

States and conformations

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