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	hartrees
Energy at 0K	-1077.017167
Energy at 298.15K	-1077.026065
Nuclear repulsion energy	356.059103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3062	3.48
2	A	3078	3028	16.46
3	A	3065	3015	29.40
4	A	3046	2996	13.79
5	A	3039	2988	2.02
6	A	3022	2972	1.80
7	A	2992	2942	24.25
8	A	2982	2933	8.91
9	A	1489	1464	8.06
10	A	1480	1455	7.48
11	A	1459	1435	4.07
12	A	1453	1429	4.83
13	A	1392	1369	4.00
14	A	1370	1347	0.46
15	A	1309	1288	5.48
16	A	1298	1276	2.79
17	A	1271	1250	10.03
18	A	1221	1201	9.57
19	A	1180	1160	12.60
20	A	1109	1091	1.82
21	A	1078	1060	1.40
22	A	1047	1030	3.83
23	A	1024	1007	0.64
24	A	933	917	11.91
25	A	817	803	6.40
26	A	799	786	12.53
27	A	716	704	52.30
28	A	640	630	45.23
29	A	452	445	1.91
30	A	376	370	1.96
31	A	287	282	0.10
32	A	234	230	0.58
33	A	213	210	3.13
34	A	184	181	3.92
35	A	115	113	3.41
36	A	95	94	1.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.778	0.990	1.511
H2	-1.177	-1.762	-0.206
H3	-0.978	-0.905	1.360
C4	-1.018	-0.783	0.267
H5	0.180	0.020	-1.350
Cl6	1.580	-1.370	-0.028
C7	0.255	-0.119	-0.259
C8	0.627	1.190	0.434
H9	2.754	1.267	-0.071
H10	2.041	2.844	0.359
H11	1.699	2.118	-1.232
C12	1.850	1.892	-0.162
H13	-0.259	1.849	0.353
Cl14	-2.482	0.223	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7869	2.5882	2.8135	3.0796	2.9295	2.1531	1.1059	2.5463	2.5218	3.1053	2.1817	1.7750	3.7214
H2	3.7869		1.7964	1.0987	2.5150	2.7904	2.1797	3.5180	4.9639	5.6472	4.9375	4.7448	3.7673	2.3776
H3	2.5882	1.7964		1.1007	3.0896	2.9480	2.1820	2.7975	4.5493	4.9171	4.7989	4.2592	3.0193	2.3884
C4	2.8135	1.0987	1.1007		2.1672	2.6803	1.5291	2.5743	4.3064	4.7461	4.2484	3.9454	2.7405	1.8164
H5	3.0796	2.5150	3.0896	2.1672		2.3753	1.1027	2.1797	3.1331	3.7898	2.5932	2.7760	2.5374	2.9421
Cl6	2.9295	2.7904	2.9480	2.6803	2.3753		1.8372	2.7709	2.8864	4.2572	3.6922	3.2755	3.7266	4.3642
C7	2.1531	2.1797	2.1820	1.5291	1.1027	1.8372		1.5272	2.8638	3.5149	2.8352	2.5687	2.1238	2.7617
C8	1.1059	3.5180	2.7975	2.5743	2.1797	2.7709	1.5272		2.1878	2.1776	2.1874	1.5310	1.1062	3.3009
H9	2.5463	4.9639	4.5493	4.3064	3.1331	2.8864	2.8638	2.1878		1.7841	1.7848	1.1023	3.0976	5.3388
H10	2.5218	5.6472	4.9171	4.7461	3.7898	4.2572	3.5149	2.1776	1.7841		1.7819	1.1025	2.5059	5.2486
H11	3.1053	4.9375	4.7989	4.2484	2.5932	3.6922	2.8352	2.1874	1.7848	1.7819		1.1043	2.5333	4.7246
C12	2.1817	4.7448	4.2592	3.9454	2.7760	3.2755	2.5687	1.5310	1.1023	1.1025	1.1043		2.1715	4.6426
H13	1.7750	3.7673	3.0193	2.7405	2.5374	3.7266	2.1238	1.1062	3.0976	2.5059	2.5333	2.1715		2.7931
Cl14	3.7214	2.3776	2.3884	1.8164	2.9421	4.3642	2.7617	3.3009	5.3388	5.2486	4.7246	4.6426	2.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.652	H1	C8	C12	110.628
H1	C8	H13	106.727	H2	C4	H3	109.517
H2	C4	C7	111.023	H2	C4	Cl14	106.691
H3	C4	C7	111.088	H3	C4	Cl14	107.372
C4	C7	H5	109.805	C4	C7	Cl6	105.171
C4	C7	C8	114.767	H5	C7	Cl6	105.032
H5	C7	C8	110.926	Cl6	C7	C8	110.553
C7	C4	Cl14	110.986	C7	C8	C12	114.269
C7	C8	H13	106.411	C8	C12	H9	111.322
C8	C12	H10	110.505	C8	C12	H11	111.177
H9	C12	H10	108.030	H9	C12	H11	107.966
H10	C12	H11	107.697	C12	C8	H13	109.809

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.170
2	H	0.228
3	H	0.220
4	C	-0.400
5	H	0.214
6	Cl	-0.066
7	C	-0.237
8	C	-0.279
9	H	0.184
10	H	0.167
11	H	0.163
12	C	-0.490
13	H	0.189
14	Cl	-0.062

	x	y	z	Total
	0.339	0.654	0.224	0.770
CHELPG
AIM
ESP

	x	y	z
x	11.676	-1.101	0.218
y	-1.101	9.772	-0.142
z	0.218	-0.142	7.277

<r²>	326.378
(<r²>)^1/2	18.066

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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