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	hartrees
Energy at 0K	-1075.202435
Energy at 298.15K	-1075.211826
HF Energy	-1075.202435
Nuclear repulsion energy	358.410300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3036	3.37
2	A	3282	2982	18.49
3	A	3269	2970	4.43
4	A	3256	2959	30.54
5	A	3233	2937	40.18
6	A	3223	2929	9.67
7	A	3188	2896	13.87
8	A	3172	2882	31.59
9	A	1628	1479	7.02
10	A	1618	1470	6.86
11	A	1615	1467	4.99
12	A	1607	1460	2.67
13	A	1549	1407	1.94
14	A	1533	1393	0.31
15	A	1467	1333	8.51
16	A	1448	1316	4.10
17	A	1415	1286	14.52
18	A	1359	1235	23.30
19	A	1312	1192	13.60
20	A	1216	1105	0.90
21	A	1195	1085	2.12
22	A	1151	1046	4.12
23	A	1092	992	1.21
24	A	1028	934	6.33
25	A	893	811	12.51
26	A	880	800	4.08
27	A	791	719	61.44
28	A	705	640	73.01
29	A	491	446	2.69
30	A	411	373	2.39
31	A	314	286	0.03
32	A	257	233	0.61
33	A	235	213	3.61
34	A	200	181	3.64
35	A	120	109	4.99
36	A	94	86	1.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.741	1.019	1.469
H2	-1.218	-1.713	-0.241
H3	-0.980	-0.924	1.309
C4	-1.039	-0.763	0.243
H5	0.177	-0.002	-1.340
Cl6	1.527	-1.387	-0.016
C7	0.269	-0.146	-0.273
C8	0.638	1.190	0.402
H9	2.780	1.244	0.004
H10	2.075	2.808	0.356
H11	1.801	2.060	-1.208
C12	1.907	1.861	-0.146
H13	-0.189	1.869	0.249
Cl14	-2.459	0.257	-0.099

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7707	2.6004	2.8007	3.0408	2.9346	2.1475	1.0857	2.5206	2.4942	3.0613	2.1625	1.7536	3.6432
H2	3.7707		1.7549	1.0807	2.4660	2.7733	2.1602	3.5042	4.9780	5.6249	4.9272	4.7478	3.7583	2.3320
H3	2.6004	1.7549		1.0799	3.0343	2.8735	2.1607	2.8125	4.5320	4.9168	4.7930	4.2672	3.0906	2.3588
C4	2.8007	1.0807	1.0799		2.1362	2.6536	1.5355	2.5786	4.3204	4.7397	4.2586	3.9640	2.7656	1.7810
H5	3.0408	2.4660	3.0343	2.1362		2.3437	1.0807	2.1597	3.1829	3.7916	2.6273	2.8082	2.4814	2.9248
Cl6	2.9346	2.7733	2.8735	2.6536	2.3437		1.7857	2.7579	2.9137	4.2473	3.6572	3.2725	3.6901	4.3122
C7	2.1475	2.1602	2.1607	1.5355	1.0807	1.7857		1.5411	2.8829	3.5193	2.8435	2.5933	2.1312	2.7628
C8	1.0857	3.5042	2.8125	2.5786	2.1597	2.7579	1.5411		2.1794	2.1653	2.1679	1.5366	1.0807	3.2722
H9	2.5206	4.9780	4.5320	4.3204	3.1829	2.9137	2.8829	2.1794		1.7517	1.7591	1.0796	3.0439	5.3315
H10	2.4942	5.6249	4.9168	4.7397	3.7916	4.2473	3.5193	2.1653	1.7517		1.7558	1.0856	2.4539	5.2224
H11	3.0613	4.9272	4.7930	4.2586	2.6273	3.6572	2.8435	2.1679	1.7591	1.7558		1.0856	2.4734	4.7562
C12	2.1625	4.7478	4.2672	3.9640	2.8082	3.2725	2.5933	1.5366	1.0796	1.0856	1.0856		2.1329	4.6510
H13	1.7536	3.7583	3.0906	2.7656	2.4814	3.6901	2.1312	1.0807	3.0439	2.4539	2.4734	2.1329		2.8054
Cl14	3.6432	2.3320	2.3588	1.7810	2.9248	4.3122	2.7628	3.2722	5.3315	5.2224	4.7562	4.6510	2.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.435	H1	C8	C12	109.921
H1	C8	H13	108.087	H2	C4	H3	108.633
H2	C4	C7	110.106	H2	C4	Cl14	106.580
H3	C4	C7	110.190	H3	C4	Cl14	108.577
C4	C7	H5	108.227	C4	C7	Cl6	105.828
C4	C7	C8	113.892	H5	C7	Cl6	107.124
H5	C7	C8	109.676	Cl6	C7	C8	111.787
C7	C4	Cl14	112.617	C7	C8	C12	114.839
C7	C8	H13	107.454	C8	C12	H9	111.631
C8	C12	H10	110.139	C8	C12	H11	110.354
H9	C12	H10	108.001	H9	C12	H11	108.672
H10	C12	H11	107.935	C12	C8	H13	107.888

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

using model chemistry: HF/TZVP

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	0.083
2	H	0.143
3	H	0.118
4	C	-0.061
5	H	0.125
6	Cl	-0.219
7	C	0.034
8	C	-0.113
9	H	0.098
10	H	0.097
11	H	0.077
12	C	-0.275
13	H	0.093
14	Cl	-0.199

	x	y	z	Total
	0.309	0.709	0.325	0.839
CHELPG
AIM
ESP

	x	y	z
x	11.482	-1.158	0.253
y	-1.158	9.909	-0.190
z	0.253	-0.190	7.696

<r²>	323.903
(<r²>)^1/2	17.997

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

using model chemistry: HF/TZVP

States and conformations

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