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	hartrees
Energy at 0K	-1077.693323
Energy at 298.15K	-1077.702387
Nuclear repulsion energy	358.769884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3069	1.21
2	A	3156	3025	17.85
3	A	3144	3013	32.00
4	A	3131	3000	6.80
5	A	3121	2991	1.51
6	A	3110	2980	1.47
7	A	3066	2938	16.96
8	A	3062	2934	19.18
9	A	1484	1423	7.79
10	A	1476	1414	7.70
11	A	1464	1403	5.10
12	A	1458	1397	4.92
13	A	1405	1346	2.54
14	A	1393	1335	1.98
15	A	1324	1269	4.47
16	A	1311	1257	4.50
17	A	1282	1228	5.99
18	A	1234	1183	6.48
19	A	1193	1144	15.11
20	A	1143	1095	0.96
21	A	1094	1048	1.45
22	A	1071	1026	1.90
23	A	1054	1010	3.13
24	A	947	907	8.86
25	A	841	806	5.69
26	A	812	778	8.57
27	A	749	718	57.53
28	A	669	641	36.00
29	A	463	444	1.74
30	A	386	370	1.58
31	A	298	285	0.06
32	A	238	228	0.40
33	A	216	207	3.02
34	A	187	179	3.35
35	A	112	107	3.50
36	A	90	87	1.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.799	0.964	1.507
H2	-1.170	-1.754	-0.197
H3	-0.978	-0.893	1.361
C4	-1.011	-0.781	0.273
H5	0.174	0.018	-1.335
Cl6	1.572	-1.357	-0.033
C7	0.252	-0.122	-0.251
C8	0.624	1.175	0.443
H9	2.727	1.272	-0.104
H10	2.015	2.830	0.358
H11	1.644	2.124	-1.224
C12	1.822	1.887	-0.167
H13	-0.261	1.825	0.388
Cl14	-2.459	0.220	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7641	2.5751	2.8009	3.0598	2.8908	2.1377	1.0989	2.5310	2.5054	3.0850	2.1676	1.7652	3.7154
H2	3.7641		1.7903	1.0920	2.4984	2.7754	2.1651	3.4935	4.9342	5.6088	4.8999	4.7122	3.7380	2.3582
H3	2.5751	1.7903		1.0940	3.0706	2.9431	2.1697	2.7726	4.5345	4.8810	4.7605	4.2313	2.9743	2.3692
C4	2.8009	1.0920	1.0940		2.1520	2.6642	1.5181	2.5549	4.2811	4.7118	4.2107	3.9162	2.7138	1.8025
H5	3.0598	2.4984	3.0706	2.1520		2.3545	1.0957	2.1683	3.0986	3.7628	2.5702	2.7514	2.5344	2.9082
Cl6	2.8908	2.7754	2.9431	2.6642	2.3545		1.8213	2.7459	2.8724	4.2284	3.6805	3.2565	3.6964	4.3291
C7	2.1377	2.1651	2.1697	1.5181	1.0957	1.8213		1.5173	2.8440	3.4915	2.8157	2.5508	2.1122	2.7353
C8	1.0989	3.4935	2.7726	2.5549	2.1683	2.7459	1.5173		2.1755	2.1634	2.1726	1.5213	1.0988	3.2750
H9	2.5310	4.9342	4.5345	4.2811	3.0986	2.8724	2.8440	2.1755		1.7742	1.7759	1.0960	3.0786	5.2912
H10	2.5054	5.6088	4.8810	4.7118	3.7628	4.2284	3.4915	2.1634	1.7742		1.7719	1.0963	2.4885	5.2011
H11	3.0850	4.8999	4.7605	4.2107	2.5702	3.6805	2.8157	2.1726	1.7759	1.7719		1.0981	2.5140	4.6566
C12	2.1676	4.7122	4.2313	3.9162	2.7514	3.2565	2.5508	1.5213	1.0960	1.0963	1.0981		2.1569	4.5940
H13	1.7652	3.7380	2.9743	2.7138	2.5344	3.6964	2.1122	1.0988	3.0786	2.4885	2.5140	2.1569		2.7675
Cl14	3.7154	2.3582	2.3692	1.8025	2.9082	4.3291	2.7353	3.2750	5.2912	5.2011	4.6566	4.5940	2.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.534	H1	C8	C12	110.603
H1	C8	H13	106.869	H2	C4	H3	109.960
H2	C4	C7	111.040	H2	C4	Cl14	106.522
H3	C4	C7	111.293	H3	C4	Cl14	107.214
C4	C7	H5	109.776	C4	C7	Cl6	105.481
C4	C7	C8	114.638	H5	C7	Cl6	104.893
H5	C7	C8	111.128	Cl6	C7	C8	110.337
C7	C4	Cl14	110.632	C7	C8	C12	114.164
C7	C8	H13	106.583	C8	C12	H9	111.411
C8	C12	H10	110.424	C8	C12	H11	111.050
H9	C12	H10	108.048	H9	C12	H11	108.076
H10	C12	H11	107.694	C12	C8	H13	109.765

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

using model chemistry: mPW1PW91/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	-0.243
2	H	-0.048
3	H	-0.019
4	C	0.309
5	H	-0.285
6	Cl	-0.124
7	C	-0.140
8	C	0.738
9	H	-0.112
10	H	-0.117
11	H	-0.109
12	C	0.445
13	H	-0.231
14	Cl	-0.064

	x	y	z	Total
	0.295	0.670	0.252	0.775
CHELPG
AIM
ESP

	x	y	z
x	13.774	-0.715	0.061
y	-0.715	11.943	-0.120
z	0.061	-0.120	9.626

<r²>	321.975
(<r²>)^1/2	17.944

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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