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	hartrees
Energy at 0K	-1077.640885
Energy at 298.15K	-1077.649981
Nuclear repulsion energy	358.971546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3053	1.42
2	A	3165	3012	17.38
3	A	3152	3000	30.76
4	A	3137	2986	9.86
5	A	3130	2979	0.91
6	A	3117	2966	1.31
7	A	3072	2924	30.57
8	A	3071	2923	8.01
9	A	1515	1442	9.94
10	A	1506	1434	9.93
11	A	1490	1418	5.26
12	A	1485	1413	6.35
13	A	1427	1358	5.20
14	A	1410	1342	0.93
15	A	1349	1284	5.72
16	A	1335	1271	3.87
17	A	1310	1247	9.46
18	A	1258	1197	11.35
19	A	1219	1160	10.88
20	A	1144	1089	0.92
21	A	1112	1058	1.78
22	A	1079	1027	4.18
23	A	1054	1003	1.11
24	A	959	913	11.17
25	A	847	806	8.30
26	A	823	784	7.81
27	A	757	721	57.92
28	A	675	643	38.72
29	A	466	443	1.88
30	A	390	371	1.69
31	A	299	284	0.05
32	A	243	231	0.43
33	A	219	209	2.80
34	A	190	181	3.75
35	A	116	110	3.73
36	A	94	89	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.795	0.973	1.503
H2	-1.174	-1.746	-0.193
H3	-0.980	-0.890	1.355
C4	-1.016	-0.774	0.271
H5	0.176	0.019	-1.333
Cl6	1.564	-1.362	-0.031
C7	0.255	-0.124	-0.252
C8	0.628	1.176	0.439
H9	2.735	1.264	-0.091
H10	2.029	2.821	0.354
H11	1.670	2.111	-1.222
C12	1.836	1.879	-0.165
H13	-0.249	1.830	0.375
Cl14	-2.459	0.225	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7609	2.5769	2.8015	3.0547	2.8973	2.1391	1.0958	2.5278	2.5018	3.0799	2.1654	1.7598	3.7103
H2	3.7609		1.7791	1.0885	2.4982	2.7701	2.1625	3.4911	4.9349	5.6052	4.9018	4.7124	3.7369	2.3540
H3	2.5769	1.7791		1.0904	3.0636	2.9351	2.1664	2.7735	4.5309	4.8810	4.7609	4.2318	2.9818	2.3652
C4	2.8015	1.0885	1.0904		2.1505	2.6638	1.5206	2.5565	4.2845	4.7122	4.2154	3.9201	2.7165	1.7969
H5	3.0547	2.4982	3.0636	2.1505		2.3509	1.0925	2.1637	3.1043	3.7584	2.5726	2.7525	2.5245	2.9100
Cl6	2.8973	2.7701	2.9351	2.6638	2.3509		1.8152	2.7458	2.8754	4.2261	3.6728	3.2553	3.6929	4.3256
C7	2.1391	2.1625	2.1664	1.5206	1.0925	1.8152		1.5195	2.8469	3.4914	2.8177	2.5539	2.1131	2.7395
C8	1.0958	3.4911	2.7735	2.5565	2.1637	2.7458	1.5195		2.1746	2.1622	2.1722	1.5228	1.0955	3.2774
H9	2.5278	4.9349	4.5309	4.2845	3.1043	2.8754	2.8469	2.1746		1.7670	1.7694	1.0923	3.0727	5.2969
H10	2.5018	5.6052	4.8810	4.7122	3.7584	4.2261	3.4914	2.1622	1.7670		1.7653	1.0926	2.4842	5.2057
H11	3.0799	4.9018	4.7609	4.2154	2.5726	3.6728	2.8177	2.1722	1.7694	1.7653		1.0942	2.5121	4.6721
C12	2.1654	4.7124	4.2318	3.9201	2.7525	3.2553	2.5539	1.5228	1.0923	1.0926	1.0942		2.1542	4.6027
H13	1.7598	3.7369	2.9818	2.7165	2.5245	3.6929	2.1131	1.0955	3.0727	2.4842	2.5121	2.1542		2.7748
Cl14	3.7103	2.3540	2.3652	1.7969	2.9100	4.3256	2.7395	3.2774	5.2969	5.2057	4.6721	4.6027	2.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.671	H1	C8	C12	110.507
H1	C8	H13	106.855	H2	C4	H3	109.475
H2	C4	C7	110.873	H2	C4	Cl14	106.750
H3	C4	C7	111.068	H3	C4	Cl14	107.462
C4	C7	H5	109.676	C4	C7	Cl6	105.649
C4	C7	C8	114.479	H5	C7	Cl6	105.176
H5	C7	C8	110.798	Cl6	C7	C8	110.541
C7	C4	Cl14	111.060	C7	C8	C12	114.162
C7	C8	H13	106.686	C8	C12	H9	111.456
C8	C12	H10	110.444	C8	C12	H11	111.148
H9	C12	H10	107.947	H9	C12	H11	108.044
H10	C12	H11	107.655	C12	C8	H13	109.645

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

using model chemistry: mPW1PW91/6-31+G**

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	0.181
2	H	0.233
3	H	0.229
4	C	-0.545
5	H	0.229
6	Cl	-0.071
7	C	-0.071
8	C	-0.232
9	H	0.185
10	H	0.175
11	H	0.168
12	C	-0.662
13	H	0.189
14	Cl	-0.007

	x	y	z	Total
	0.326	0.680	0.254	0.795
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>	322.116
(<r²>)^1/2	17.948

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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