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	hartrees
Energy at 0K	-185.491057
Energy at 298.15K	-185.500308
Nuclear repulsion energy	204.079794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3089	5.46
2	A	3363	3027	12.36
3	A	3341	3007	9.66
4	A	3313	2981	38.11
5	A	3289	2960	59.46
6	A	3276	2948	10.06
7	A	3232	2908	17.92
8	A	3205	2884	47.90
9	A	1656	1490	11.50
10	A	1647	1482	11.09
11	A	1640	1476	1.48
12	A	1636	1472	13.05
13	A	1575	1417	6.34
14	A	1549	1394	1.05
15	A	1483	1335	7.94
16	A	1457	1311	2.03
17	A	1428	1285	13.52
18	A	1366	1229	17.51
19	A	1321	1189	14.80
20	A	1243	1119	0.77
21	A	1206	1086	2.17
22	A	1181	1063	2.13
23	A	1114	1003	0.48
24	A	1051	945	8.65
25	A	901	811	1.45
26	A	894	804	22.00
27	A	729	656	34.95
28	A	640	576	112.06
29	A	492	442	4.15
30	A	398	358	4.37
31	A	300	270	0.28
32	A	252	227	0.67
33	A	230	207	5.56
34	A	194	174	6.28
35	A	114	102	7.38
36	A	93	84	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	-0.861	-0.384	1.487
H2	2.085	1.225	-0.246
H3	1.592	0.501	1.293
C4	1.537	0.431	0.223
H5	0.078	0.212	-1.350
Cl6	-0.594	2.094	-0.035
C7	0.104	0.342	-0.283
C8	-0.789	-0.663	0.442
H9	-2.741	0.131	-0.109
H10	-2.754	-1.558	0.361
H11	-2.135	-1.093	-1.211
C12	-2.191	-0.798	-0.168
H13	-0.287	-1.623	0.401
Cl14	2.460	-1.135	-0.237

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7771	2.6149	2.8301	3.0469	2.9202	2.1421	1.0837	2.5192	2.4963	3.0668	2.1634	1.7447	3.8161
H2	3.7771		1.7712	1.0728	2.5042	2.8241	2.1688	3.5062	4.9502	5.6149	4.9102	4.7308	3.7620	2.3890
H3	2.6149	1.7712		1.0744	3.0601	3.0139	2.1735	2.7835	4.5697	4.8990	4.7651	4.2588	2.9728	2.4018
C4	2.8301	1.0728	1.0744		2.1562	2.7156	1.5218	2.5791	4.3013	4.7314	4.2261	3.9445	2.7522	1.8742
H5	3.0469	2.5042	3.0601	2.1562		2.3925	1.0754	2.1744	3.0816	3.7525	2.5730	2.7506	2.5624	2.9537
Cl6	2.9202	2.8241	3.0139	2.7156	2.3925		1.9027	2.8048	2.9104	4.2620	3.7310	3.3069	3.7553	4.4487
C7	2.1421	2.1688	2.1735	1.5218	1.0754	1.9027		1.5270	2.8586	3.4919	2.8169	2.5653	2.1166	2.7803
C8	1.0837	3.5062	2.7835	2.5791	2.1744	2.8048	1.5270		2.1785	2.1612	2.1750	1.5352	1.0842	3.3523
H9	2.5192	4.9502	4.5697	4.3013	3.0816	2.9104	2.8586	2.1785		1.7535	1.7560	1.0819	3.0595	5.3545
H10	2.4963	5.6149	4.8990	4.7314	3.7525	4.2620	3.4919	2.1612	1.7535		1.7522	1.0837	2.4683	5.2652
H11	3.0668	4.9102	4.7651	4.2261	2.5730	3.7310	2.8169	2.1750	1.7560	1.7522		1.0853	2.5087	4.6969
C12	2.1634	4.7308	4.2588	3.9445	2.7506	3.3069	2.5653	1.5352	1.0819	1.0837	1.0853		2.1516	4.6635
H13	1.7447	3.7620	2.9728	2.7522	2.5624	3.7553	2.1166	1.0842	3.0595	2.4683	2.5087	2.1516		2.8619
Cl14	3.8161	2.3890	2.4018	1.8742	2.9537	4.4487	2.7803	3.3523	5.3545	5.2652	4.6969	4.6635	2.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.095	H1	C8	C12	110.199
H1	C8	H13	107.178	H2	C4	H3	111.148
H2	C4	C7	112.258	H2	C4	Cl14	105.044
H3	C4	C7	112.547	H3	C4	Cl14	105.879
C4	C7	H5	111.074	C4	C7	Cl6	104.382
C4	C7	C8	115.547	H5	C7	Cl6	103.380
H5	C7	C8	112.181	Cl6	C7	C8	109.239
C7	C4	Cl14	109.477	C7	C8	C12	113.796
C7	C8	H13	107.088	C8	C12	H9	111.517
C8	C12	H10	110.024	C8	C12	H11	111.025
H9	C12	H10	108.137	H9	C12	H11	108.243
H10	C12	H11	107.768	C12	C8	H13	109.236

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

using model chemistry: HF/LANL2DZ

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	0.180
2	H	0.265
3	H	0.239
4	C	-0.412
5	H	0.251
6	Cl	-0.155
7	C	-0.191
8	C	-0.230
9	H	0.198
10	H	0.185
11	H	0.167
12	C	-0.547
13	H	0.190
14	Cl	-0.142

	x	y	z	Total
	-0.718	-0.669	0.432	1.072
CHELPG
AIM
ESP

	x	y	z
x	8.293	-1.992	-0.351
y	-1.992	10.275	0.639
z	-0.351	0.639	5.830

<r²>	218.905
(<r²>)^1/2	14.795

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

using model chemistry: HF/LANL2DZ

States and conformations

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