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	hartrees
Energy at 0K	-1077.537986
Energy at 298.15K	-1077.547033
Nuclear repulsion energy	357.723388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3069	2.11
2	A	3144	3034	14.24
3	A	3131	3022	26.77
4	A	3108	3000	12.90
5	A	3102	2993	1.11
6	A	3091	2982	1.32
7	A	3049	2942	21.07
8	A	3047	2940	14.70
9	A	1478	1426	7.35
10	A	1467	1415	8.07
11	A	1455	1404	4.31
12	A	1447	1396	4.25
13	A	1401	1352	1.67
14	A	1389	1341	1.11
15	A	1321	1275	4.45
16	A	1307	1261	2.68
17	A	1274	1229	6.70
18	A	1227	1184	6.40
19	A	1186	1144	15.55
20	A	1134	1095	1.57
21	A	1087	1049	1.61
22	A	1064	1027	2.12
23	A	1049	1013	1.81
24	A	944	911	10.39
25	A	836	807	6.62
26	A	813	785	9.60
27	A	743	717	52.28
28	A	664	641	40.27
29	A	461	445	1.83
30	A	385	371	1.75
31	A	295	284	0.07
32	A	243	234	0.41
33	A	215	208	3.21
34	A	188	182	3.55
35	A	113	109	3.47
36	A	95	92	1.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.797	0.974	1.510
H2	-1.174	-1.755	-0.196
H3	-0.983	-0.893	1.365
C4	-1.015	-0.777	0.273
H5	0.176	0.018	-1.340
Cl6	1.573	-1.365	-0.032
C7	0.254	-0.122	-0.252
C8	0.629	1.180	0.439
H9	2.739	1.267	-0.102
H10	2.033	2.833	0.364
H11	1.663	2.131	-1.227
C12	1.834	1.889	-0.166
H13	-0.259	1.833	0.379
Cl14	-2.468	0.222	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7742	2.5841	2.8071	3.0703	2.9069	2.1446	1.1037	2.5415	2.5094	3.0958	2.1727	1.7696	3.7240
H2	3.7742		1.7926	1.0965	2.5057	2.7799	2.1709	3.5031	4.9455	5.6256	4.9215	4.7252	3.7475	2.3640
H3	2.5841	1.7926		1.0987	3.0809	2.9510	2.1770	2.7849	4.5471	4.8972	4.7822	4.2446	2.9880	2.3747
C4	2.8071	1.0965	1.0987		2.1569	2.6715	1.5214	2.5612	4.2908	4.7249	4.2282	3.9257	2.7190	1.8051
H5	3.0703	2.5057	3.0809	2.1569		2.3609	1.1005	2.1733	3.1084	3.7782	2.5867	2.7619	2.5380	2.9208
Cl6	2.9069	2.7799	2.9510	2.6715	2.3609		1.8256	2.7548	2.8792	4.2407	3.6956	3.2664	3.7079	4.3419
C7	2.1446	2.1709	2.1770	1.5214	1.1005	1.8256		1.5206	2.8506	3.5028	2.8306	2.5580	2.1168	2.7468
C8	1.1037	3.5031	2.7849	2.5612	2.1733	2.7548	1.5206		2.1803	2.1696	2.1796	1.5228	1.1035	3.2888
H9	2.5415	4.9455	4.5471	4.2908	3.1084	2.8792	2.8506	2.1803		1.7796	1.7805	1.1002	3.0887	5.3108
H10	2.5094	5.6256	4.8972	4.7249	3.7782	4.2407	3.5028	2.1696	1.7796		1.7774	1.1003	2.5003	5.2251
H11	3.0958	4.9215	4.7822	4.2282	2.5867	3.6956	2.8306	2.1796	1.7805	1.7774		1.1022	2.5225	4.6845
C12	2.1727	4.7252	4.2446	3.9257	2.7619	3.2664	2.5580	1.5228	1.1002	1.1003	1.1022		2.1629	4.6133
H13	1.7696	3.7475	2.9880	2.7190	2.5380	3.7079	2.1168	1.1035	3.0887	2.5003	2.5225	2.1629		2.7785
Cl14	3.7240	2.3640	2.3747	1.8051	2.9208	4.3419	2.7468	3.2888	5.3108	5.2251	4.6845	4.6133	2.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.570	H1	C8	C12	110.612
H1	C8	H13	106.598	H2	C4	H3	109.493
H2	C4	C7	110.998	H2	C4	Cl14	106.554
H3	C4	C7	111.358	H3	C4	Cl14	107.215
C4	C7	H5	109.654	C4	C7	Cl6	105.552
C4	C7	C8	114.689	H5	C7	Cl6	104.849
H5	C7	C8	111.016	Cl6	C7	C8	110.496
C7	C4	Cl14	111.037	C7	C8	C12	114.386
C7	C8	H13	106.459	C8	C12	H9	111.429
C8	C12	H10	110.569	C8	C12	H11	111.255
H9	C12	H10	107.938	H9	C12	H11	107.888
H10	C12	H11	107.604	C12	C8	H13	109.856

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

using model chemistry: B3PW91/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	0.048
2	H	0.104
3	H	0.099
4	C	-0.024
5	H	0.089
6	Cl	-0.116
7	C	-0.171
8	C	-0.038
9	H	0.058
10	H	0.047
11	H	0.046
12	C	-0.073
13	H	0.061
14	Cl	-0.128

	x	y	z	Total
	0.280	0.613	0.237	0.715
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	323.452
(<r²>)^1/2	17.985

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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