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	hartrees
Energy at 0K	-1077.114731
Energy at 298.15K	-1077.123855
HF Energy	-1076.855461
Nuclear repulsion energy	357.969245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3056	3.35
2	A	3177	3016	19.57
3	A	3160	2999	36.32
4	A	3153	2993	9.83
5	A	3146	2987	0.29
6	A	3128	2969	2.25
7	A	3088	2931	27.04
8	A	3086	2929	6.33
9	A	1558	1478	6.99
10	A	1549	1470	6.43
11	A	1531	1454	2.31
12	A	1528	1450	5.82
13	A	1463	1389	2.91
14	A	1438	1365	0.17
15	A	1378	1308	5.98
16	A	1366	1296	3.44
17	A	1336	1268	11.11
18	A	1285	1220	14.99
19	A	1239	1176	10.98
20	A	1155	1096	1.17
21	A	1130	1073	1.65
22	A	1096	1040	3.73
23	A	1056	1002	0.59
24	A	975	926	9.20
25	A	853	810	9.18
26	A	836	794	6.39
27	A	756	718	48.70
28	A	675	641	43.38
29	A	469	445	1.99
30	A	392	372	1.63
31	A	300	284	0.05
32	A	246	233	0.63
33	A	224	213	2.62
34	A	192	183	3.77
35	A	119	113	3.83
36	A	96	91	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.735	1.015	1.480
H2	-1.216	-1.732	-0.239
H3	-0.975	-0.929	1.321
C4	-1.041	-0.770	0.244
H5	0.175	0.001	-1.349
Cl6	1.536	-1.383	-0.017
C7	0.270	-0.148	-0.272
C8	0.630	1.191	0.406
H9	2.778	1.245	0.003
H10	2.069	2.822	0.357
H11	1.789	2.066	-1.216
C12	1.898	1.867	-0.147
H13	-0.210	1.869	0.256
Cl14	-2.459	0.253	-0.100

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7820	2.5940	2.8044	3.0572	2.9379	2.1541	1.0939	2.5320	2.5115	3.0800	2.1745	1.7665	3.6437
H2	3.7820		1.7704	1.0907	2.4834	2.7823	2.1712	3.5159	4.9870	5.6461	4.9399	4.7599	3.7706	2.3462
H3	2.5940	1.7704		1.0899	3.0520	2.8808	2.1670	2.8119	4.5334	4.9261	4.8005	4.2697	3.0896	2.3705
C4	2.8044	1.0907	1.0899		2.1474	2.6613	1.5395	2.5807	4.3247	4.7522	4.2639	3.9680	2.7660	1.7822
H5	3.0572	2.4834	3.0520	2.1474		2.3534	1.0911	2.1683	3.1861	3.8021	2.6242	2.8103	2.4930	2.9259
Cl6	2.9379	2.7823	2.8808	2.6613	2.3534		1.7868	2.7606	2.9068	4.2549	3.6600	3.2729	3.7006	4.3173
C7	2.1541	2.1712	2.1670	1.5395	1.0911	1.7868		1.5433	2.8828	3.5292	2.8463	2.5944	2.1394	2.7629
C8	1.0939	3.5159	2.8119	2.5807	2.1683	2.7606	1.5433		2.1864	2.1759	2.1770	1.5401	1.0900	3.2671
H9	2.5320	4.9870	4.5334	4.3247	3.1861	2.9068	2.8828	2.1864		1.7650	1.7717	1.0882	3.0634	5.3309
H10	2.5115	5.6461	4.9261	4.7522	3.8021	4.2549	3.5292	2.1759	1.7650		1.7677	1.0929	2.4726	5.2254
H11	3.0800	4.9399	4.8005	4.2639	2.6242	3.6600	2.8463	2.1770	1.7717	1.7677		1.0929	2.4906	4.7508
C12	2.1745	4.7599	4.2697	3.9680	2.8103	3.2729	2.5944	1.5401	1.0882	1.0929	1.0929		2.1467	4.6464
H13	1.7665	3.7706	3.0896	2.7660	2.4930	3.7006	2.1394	1.0900	3.0634	2.4726	2.4906	2.1467		2.7912
Cl14	3.6437	2.3462	2.3705	1.7822	2.9259	4.3173	2.7629	3.2671	5.3309	5.2254	4.7508	4.6464	2.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.328	H1	C8	C12	110.134
H1	C8	H13	107.976	H2	C4	H3	108.564
H2	C4	C7	110.104	H2	C4	Cl14	107.033
H3	C4	C7	109.822	H3	C4	Cl14	108.852
C4	C7	H5	108.228	C4	C7	Cl6	106.038
C4	C7	C8	113.679	H5	C7	Cl6	107.233
H5	C7	C8	109.596	Cl6	C7	C8	111.784
C7	C4	Cl14	112.357	C7	C8	C12	114.576
C7	C8	H13	107.418	C8	C12	H9	111.420
C8	C12	H10	110.304	C8	C12	H11	110.396
H9	C12	H10	108.038	H9	C12	H11	108.636
H10	C12	H11	107.942	C12	C8	H13	108.192

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

using model chemistry: B2PLYP/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	0.167
2	H	0.228
3	H	0.218
4	C	-0.367
5	H	0.217
6	Cl	-0.092
7	C	-0.220
8	C	-0.280
9	H	0.180
10	H	0.162
11	H	0.156
12	C	-0.469
13	H	0.188
14	Cl	-0.086

	x	y	z
x	10.966	-1.151	0.260
y	-1.151	9.309	-0.164
z	0.260	-0.164	7.046

<r²>	323.801
(<r²>)^1/2	17.994

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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