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	hartrees
Energy at 0K	-1077.570183
Energy at 298.15K	-1077.578945
Nuclear repulsion energy	352.170951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3098	1.78
2	A	3044	3038	20.85
3	A	3036	3030	18.39
4	A	3028	3022	16.78
5	A	3025	3019	8.34
6	A	2998	2992	3.21
7	A	2964	2958	33.39
8	A	2962	2956	5.47
9	A	1443	1440	6.61
10	A	1434	1432	6.39
11	A	1422	1419	3.83
12	A	1415	1412	3.70
13	A	1357	1354	2.88
14	A	1341	1338	0.48
15	A	1282	1279	5.50
16	A	1265	1263	2.30
17	A	1229	1227	8.12
18	A	1186	1184	6.05
19	A	1142	1140	17.03
20	A	1083	1081	1.23
21	A	1047	1045	0.97
22	A	1023	1021	3.64
23	A	995	993	0.53
24	A	914	913	7.26
25	A	794	793	0.68
26	A	776	775	16.16
27	A	667	665	42.21
28	A	597	596	63.39
29	A	445	445	1.66
30	A	364	363	2.55
31	A	277	276	0.18
32	A	231	230	0.39
33	A	205	205	3.19
34	A	179	179	3.67
35	A	103	103	3.47
36	A	83	83	1.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.848	0.975	1.526
H2	-1.166	-1.775	-0.181
H3	-0.990	-0.891	1.387
C4	-1.009	-0.795	0.290
H5	0.178	0.027	-1.336
Cl6	1.616	-1.383	-0.040
C7	0.253	-0.110	-0.245
C8	0.639	1.196	0.462
H9	2.748	1.338	-0.144
H10	2.015	2.890	0.359
H11	1.614	2.191	-1.235
C12	1.825	1.943	-0.178
H13	-0.260	1.841	0.438
Cl14	-2.512	0.207	-0.124

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8114	2.6223	2.8468	3.0882	2.9330	2.1596	1.1066	2.5563	2.5283	3.1133	2.1901	1.7780	3.8210
H2	3.8114		1.8079	1.0987	2.5273	2.8131	2.1889	3.5350	5.0017	5.6715	4.9570	4.7715	3.7791	2.3964
H3	2.6223	1.8079		1.1009	3.1014	3.0114	2.1947	2.8042	4.6140	4.9375	4.8121	4.2899	2.9830	2.4093
C4	2.8468	1.0987	1.1009		2.1743	2.7104	1.5323	2.5899	4.3423	4.7667	4.2571	3.9679	2.7444	1.8533
H5	3.0882	2.5273	3.1014	2.1743		2.3952	1.1023	2.1935	3.1220	3.8002	2.5995	2.7793	2.5753	2.9560
Cl6	2.9330	2.8131	3.0114	2.7104	2.3952		1.8769	2.8035	2.9498	4.3100	3.7694	3.3355	3.7614	4.4248
C7	2.1596	2.1889	2.1947	1.5323	1.1023	1.8769		1.5337	2.8867	3.5302	2.8509	2.5860	2.1297	2.7859
C8	1.1066	3.5350	2.8042	2.5899	2.1935	2.8035	1.5337		2.1994	2.1846	2.1960	1.5409	1.1070	3.3542
H9	2.5563	5.0017	4.6140	4.3423	3.1220	2.9498	2.8867	2.1994		1.7880	1.7902	1.1038	3.1053	5.3809
H10	2.5283	5.6715	4.9375	4.7667	3.8002	4.3100	3.5302	2.1846	1.7880		1.7858	1.1048	2.5061	5.2843
H11	3.1133	4.9570	4.8121	4.2571	2.5995	3.7694	2.8509	2.1960	1.7902	1.7858		1.1065	2.5368	4.7115
C12	2.1901	4.7715	4.2899	3.9679	2.7793	3.3355	2.5860	1.5409	1.1038	1.1048	1.1065		2.1768	4.6721
H13	1.7780	3.7791	2.9830	2.7444	2.5753	3.7614	2.1297	1.1070	3.1053	2.5061	2.5368	2.1768		2.8389
Cl14	3.8210	2.3964	2.4093	1.8533	2.9560	4.4248	2.7859	3.3542	5.3809	5.2843	4.7115	4.6721	2.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.672	H1	C8	C12	110.554
H1	C8	H13	106.873	H2	C4	H3	110.563
H2	C4	C7	111.540	H2	C4	Cl14	105.685
H3	C4	C7	111.875	H3	C4	Cl14	106.489
C4	C7	H5	110.165	C4	C7	Cl6	104.865
C4	C7	C8	115.278	H5	C7	Cl6	103.973
H5	C7	C8	111.587	Cl6	C7	C8	110.165
C7	C4	Cl14	110.388	C7	C8	C12	114.510
C7	C8	H13	106.390	C8	C12	H9	111.459
C8	C12	H10	110.229	C8	C12	H11	111.028
H9	C12	H10	108.098	H9	C12	H11	108.174
H10	C12	H11	107.721	C12	C8	H13	109.496

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.492
2	H	-0.291
3	H	-0.260
4	C	0.731
5	H	-0.576
6	Cl	-0.142
7	C	0.254
8	C	1.310
9	H	-0.315
10	H	-0.338
11	H	-0.325
12	C	0.990
13	H	-0.474
14	Cl	-0.071

	x	y	z	Total
	0.324	0.741	0.297	0.861
CHELPG
AIM
ESP

	x	y	z
x	15.104	-0.851	0.048
y	-0.851	12.844	-0.113
z	0.048	-0.113	10.244

<r²>	334.089
(<r²>)^1/2	18.278

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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