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	hartrees
Energy at 0K	-1072.378120
Energy at 298.15K	-1072.387215
Nuclear repulsion energy	354.257800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3104	0.13
2	A	3184	3039	4.09
3	A	3168	3025	5.01
4	A	3168	3024	4.66
5	A	3155	3012	19.26
6	A	3127	2985	0.91
7	A	3084	2944	10.03
8	A	3079	2940	11.41
9	A	1573	1501	11.61
10	A	1565	1494	12.14
11	A	1535	1465	5.56
12	A	1525	1456	17.31
13	A	1469	1403	13.70
14	A	1424	1359	0.46
15	A	1378	1315	3.77
16	A	1359	1298	3.73
17	A	1312	1252	6.62
18	A	1266	1208	3.07
19	A	1219	1164	17.87
20	A	1152	1100	1.79
21	A	1119	1068	4.75
22	A	1099	1049	1.33
23	A	1044	997	0.19
24	A	968	924	15.83
25	A	844	806	0.60
26	A	841	802	28.11
27	A	692	661	36.28
28	A	641	612	63.69
29	A	476	454	2.21
30	A	378	361	2.04
31	A	291	278	0.18
32	A	247	236	0.36
33	A	220	210	3.56
34	A	190	181	5.70
35	A	117	112	4.84
36	A	104	100	2.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.736	0.967	1.502
H2	-1.113	-1.805	-0.233
H3	-0.918	-0.956	1.345
C4	-0.958	-0.850	0.262
H5	0.171	0.029	-1.361
Cl6	1.678	-1.311	-0.027
C7	0.235	-0.100	-0.281
C8	0.553	1.193	0.445
H9	2.643	1.313	-0.122
H10	1.940	2.862	0.390
H11	1.548	2.198	-1.207
C12	1.747	1.938	-0.162
H13	-0.348	1.817	0.387
Cl14	-2.509	0.164	-0.107

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7565	2.5416	2.7758	3.0650	2.9009	2.1365	1.0958	2.5288	2.5049	3.0842	2.1752	1.7725	3.7099
H2	3.7565		1.8021	1.0869	2.5068	2.8423	2.1744	3.4964	4.8833	5.6114	4.9047	4.7109	3.7534	2.4168
H3	2.5416	1.8021		1.0880	3.0787	2.9582	2.1694	2.7557	4.4708	4.8639	4.7482	4.2129	2.9891	2.4278
C4	2.7758	1.0869	1.0880		2.1640	2.6916	1.5103	2.5477	4.2185	4.7107	4.2109	3.9074	2.7389	1.8902
H5	3.0650	2.5068	3.0787	2.1640		2.4180	1.0900	2.1829	3.0492	3.7713	2.5743	2.7507	2.5539	2.9620
Cl6	2.9009	2.8423	2.9582	2.6916	2.4180		1.9012	2.7864	2.7978	4.2021	3.7046	3.2525	3.7504	4.4404
C7	2.1365	2.1744	2.1694	1.5103	1.0900	1.9012		1.5166	2.7966	3.4824	2.8040	2.5398	2.1119	2.7624
C8	1.0958	3.4964	2.7557	2.5477	2.1829	2.7864	1.5166		2.1697	2.1704	2.1750	1.5326	1.0973	3.2771
H9	2.5288	4.8833	4.4708	4.2185	3.0492	2.7978	2.7966	2.1697		1.7766	1.7775	1.0933	3.0762	5.2791
H10	2.5049	5.6114	4.8639	4.7107	3.7713	4.2021	3.4824	2.1704	1.7766		1.7736	1.0937	2.5153	5.2267
H11	3.0842	4.9047	4.7482	4.2109	2.5743	3.7046	2.8040	2.1750	1.7775	1.7736		1.0953	2.5063	4.6700
C12	2.1752	4.7109	4.2129	3.9074	2.7507	3.2525	2.5398	1.5326	1.0933	1.0937	1.0953		2.1692	4.6112
H13	1.7725	3.7534	2.9891	2.7389	2.5539	3.7504	2.1119	1.0973	3.0762	2.5153	2.5063	2.1692		2.7651
Cl14	3.7099	2.4168	2.4278	1.8902	2.9620	4.4404	2.7624	3.2771	5.2791	5.2267	4.6700	4.6112	2.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.672	H1	C8	C12	110.601
H1	C8	H13	107.845	H2	C4	H3	111.907
H2	C4	C7	112.674	H2	C4	Cl14	105.342
H3	C4	C7	112.190	H3	C4	Cl14	106.055
C4	C7	H5	111.629	C4	C7	Cl6	103.585
C4	C7	C8	114.635	H5	C7	Cl6	104.593
H5	C7	C8	112.723	Cl6	C7	C8	108.707
C7	C4	Cl14	108.134	C7	C8	C12	112.806
C7	C8	H13	106.692	C8	C12	H9	110.312
C8	C12	H10	110.347	C8	C12	H11	110.616
H9	C12	H10	108.650	H9	C12	H11	108.613
H10	C12	H11	108.240	C12	C8	H13	110.033

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

using model chemistry: mPW1PW91/3-21G

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	0.306
3	H	0.298
4	C	-0.559
5	H	0.303
6	Cl	-0.030
7	C	-0.418
8	C	-0.432
9	H	0.244
10	H	0.226
11	H	0.218
12	C	-0.629
13	H	0.267
14	Cl	-0.036

	x	y	z	Total
	0.353	0.738	0.253	0.856
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>	329.014
(<r²>)^1/2	18.139

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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