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	hartrees
Energy at 0K	-1075.221398
Energy at 298.15K	-1075.230789
HF Energy	-1075.221398
Nuclear repulsion energy	359.531871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3012	3.56
2	A	3265	2959	24.49
3	A	3253	2949	1.75
4	A	3248	2944	29.17
5	A	3224	2922	41.71
6	A	3213	2912	6.21
7	A	3177	2880	14.17
8	A	3166	2869	31.45
9	A	1625	1473	6.60
10	A	1615	1464	5.52
11	A	1614	1463	6.25
12	A	1605	1454	2.27
13	A	1545	1401	2.22
14	A	1530	1387	0.12
15	A	1463	1326	7.43
16	A	1446	1311	3.07
17	A	1412	1279	12.65
18	A	1357	1230	18.36
19	A	1309	1187	12.97
20	A	1214	1100	0.85
21	A	1192	1081	1.69
22	A	1149	1042	4.18
23	A	1091	989	0.97
24	A	1026	930	6.17
25	A	893	809	11.20
26	A	878	796	3.60
27	A	794	720	59.42
28	A	707	641	64.66
29	A	491	445	2.34
30	A	413	374	2.07
31	A	316	286	0.04
32	A	257	233	0.63
33	A	236	214	3.14
34	A	201	182	3.21
35	A	121	110	4.38
36	A	96	87	1.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.846	0.972	1.495
H2	-1.193	-1.710	-0.162
H3	-1.001	-0.851	1.356
C4	-1.027	-0.748	0.285
H5	0.173	0.019	-1.306
Cl6	1.537	-1.386	-0.037
C7	0.256	-0.121	-0.241
C8	0.666	1.175	0.446
H9	2.764	1.256	-0.106
H10	2.074	2.801	0.336
H11	1.700	2.093	-1.219
C12	1.875	1.866	-0.173
H13	-0.183	1.843	0.397
Cl14	-2.466	0.242	-0.122

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7544	2.5987	2.8157	3.0344	2.8955	2.1350	1.0840	2.5150	2.4897	3.0583	2.1550	1.7394	3.7573
H2	3.7544		1.7548	1.0739	2.4830	2.7518	2.1514	3.4856	4.9453	5.5918	4.8940	4.7123	3.7360	2.3302
H3	2.5987	1.7548		1.0760	3.0370	2.9442	2.1594	2.7773	4.5556	4.8819	4.7534	4.2423	2.9745	2.3502
C4	2.8157	1.0739	1.0760		2.1356	2.6613	1.5212	2.5671	4.3055	4.7128	4.2155	3.9328	2.7274	1.7933
H5	3.0344	2.4830	3.0370	2.1356		2.3334	1.0773	2.1559	3.1112	3.7477	2.5770	2.7555	2.5208	2.9009
Cl6	2.8955	2.7518	2.9442	2.6613	2.3334		1.8117	2.7477	2.9137	4.2376	3.6780	3.2729	3.6845	4.3217
C7	2.1350	2.1514	2.1594	1.5212	1.0773	1.8117		1.5235	2.8646	3.4897	2.8189	2.5650	2.1118	2.7481
C8	1.0840	3.4856	2.7773	2.5671	2.1559	2.7477	1.5235		2.1706	2.1534	2.1639	1.5241	1.0820	3.3172
H9	2.5150	4.9453	4.5556	4.3055	3.1112	2.9137	2.8646	2.1706		1.7489	1.7519	1.0802	3.0470	5.3271
H10	2.4897	5.5918	4.8819	4.7128	3.7477	4.2376	3.4897	2.1534	1.7489		1.7483	1.0823	2.4527	5.2316
H11	3.0583	4.8940	4.7534	4.2155	2.5770	3.6780	2.8189	2.1639	1.7519	1.7483		1.0841	2.4941	4.6891
C12	2.1550	4.7123	4.2423	3.9328	2.7555	3.2729	2.5650	1.5241	1.0802	1.0823	1.0841		2.1362	4.6355
H13	1.7394	3.7360	2.9745	2.7274	2.5208	3.6845	2.1118	1.0820	3.0470	2.4527	2.4941	2.1362		2.8364
Cl14	3.7573	2.3302	2.3502	1.7933	2.9009	4.3217	2.7481	3.3172	5.3271	5.2316	4.6891	4.6355	2.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.759	H1	C8	C12	110.289
H1	C8	H13	106.844	H2	C4	H3	109.420
H2	C4	C7	110.821	H2	C4	Cl14	105.984
H3	C4	C7	111.331	H3	C4	Cl14	107.328
C4	C7	H5	109.344	C4	C7	Cl6	105.639
C4	C7	C8	114.941	H5	C7	Cl6	104.868
H5	C7	C8	110.812	Cl6	C7	C8	110.646
C7	C4	Cl14	111.752	C7	C8	C12	114.628
C7	C8	H13	107.073	C8	C12	H9	111.781
C8	C12	H10	110.265	C8	C12	H11	111.006
H9	C12	H10	107.942	H9	C12	H11	108.085
H10	C12	H11	107.610	C12	C8	H13	108.923

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

using model chemistry: HF/Def2TZVPP

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	0.044
2	H	0.110
3	H	0.087
4	C	-0.008
5	H	0.064
6	Cl	-0.213
7	C	0.125
8	C	-0.070
9	H	0.070
10	H	0.065
11	H	0.049
12	C	-0.190
13	H	0.059
14	Cl	-0.193

	x	y	z	Total
	0.300	0.671	0.302	0.794
CHELPG
AIM
ESP

	x	y	z
x	12.066	-0.894	0.179
y	-0.894	10.524	-0.168
z	0.179	-0.168	8.296

<r²>	321.952
(<r²>)^1/2	17.943

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

using model chemistry: HF/Def2TZVPP

States and conformations

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