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	hartrees
Energy at 0K	-1072.614203
Energy at 298.15K	-1072.623239
Nuclear repulsion energy	368.625846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	3029	0.00
2	A_g	3167	3025	0.00
3	A_g	3135	2993	0.00
4	A_g	3084	2945	0.00
5	A_g	1548	1478	0.00
6	A_g	1547	1477	0.00
7	A_g	1459	1393	0.00
8	A_g	1400	1337	0.00
9	A_g	1301	1243	0.00
10	A_g	1202	1148	0.00
11	A_g	1141	1089	0.00
12	A_g	1053	1005	0.00
13	A_g	859	820	0.00
14	A_g	695	664	0.00
15	A_g	482	460	0.00
16	A_g	348	333	0.00
17	A_g	286	273	0.00
18	A_g	233	223	0.00
19	A_u	3173	3030	16.46
20	A_u	3170	3027	12.68
21	A_u	3149	3007	1.85
22	A_u	3084	2945	10.79
23	A_u	1550	1480	27.07
24	A_u	1543	1474	16.28
25	A_u	1458	1392	46.40
26	A_u	1349	1288	1.74
27	A_u	1247	1191	35.19
28	A_u	1116	1065	23.65
29	A_u	1050	1002	21.91
30	A_u	999	954	25.30
31	A_u	651	621	79.41
32	A_u	360	344	3.34
33	A_u	329	314	2.18
34	A_u	249	238	3.72
35	A_u	205	196	2.68
36	A_u	70	67	3.45

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.944	1.173	-1.578
Cl2	0.944	-1.173	1.578
C3	-1.868	-0.438	0.405
C4	1.868	0.438	-0.405
C5	-0.649	0.404	0.055
C6	0.649	-0.404	-0.055
H7	-2.766	0.183	0.405
H8	2.766	-0.183	-0.405
H9	1.737	0.880	-1.395
H10	-1.737	-0.880	1.395
H11	-1.993	-1.237	-0.331
H12	1.993	1.237	0.331
H13	0.507	-1.228	-0.756
H14	-0.507	1.228	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3626	2.7167	3.1347	1.8288	2.7102	2.8689	4.1205	2.7035	3.6989	2.9090	3.5037	2.9229	2.3757
Cl2	4.3626		3.1347	2.7167	2.7102	1.8288	4.1205	2.8689	3.6989	2.7035	3.5037	2.9090	2.3757	2.9229
C3	2.7167	3.1347		3.9219	1.5227	2.5585	1.0916	4.7108	4.2393	1.0923	1.0931	4.2093	2.7589	2.1796
C4	3.1347	2.7167	3.9219		2.5585	1.5227	4.7108	1.0916	1.0923	4.2393	4.2093	1.0931	2.1796	2.7589
C5	1.8288	2.7102	1.5227	2.5585		1.5321	2.1572	3.4947	2.8318	2.1515	2.1560	2.7835	2.1574	1.0913
C6	2.7102	1.8288	2.5585	1.5227	1.5321		3.4947	2.1572	2.1515	2.8318	2.7835	2.1560	1.0913	2.1574
H7	2.8689	4.1205	1.0916	4.7108	2.1572	3.4947		5.6023	4.8990	1.7798	1.7763	4.8744	3.7481	2.5132
H8	4.1205	2.8689	4.7108	1.0916	3.4947	2.1572	5.6023		1.7798	4.8990	4.8744	1.7763	2.5132	3.7481
H9	2.7035	3.6989	4.2393	1.0923	2.8318	2.1515	4.8990	1.7798		4.7905	4.4186	1.7813	2.5221	3.1281
H10	3.6989	2.7035	1.0923	4.2393	2.1515	2.8318	1.7798	4.8990	4.7905		1.7813	4.4186	3.1281	2.5221
H11	2.9090	3.5037	1.0931	4.2093	2.1560	2.7835	1.7763	4.8744	4.4186	1.7813		4.7376	2.5357	3.0764
H12	3.5037	2.9090	4.2093	1.0931	2.7835	2.1560	4.8744	1.7763	1.7813	4.4186	4.7376		3.0764	2.5357
H13	2.9229	2.3757	2.7589	2.1796	2.1574	1.0913	3.7481	2.5132	2.5221	3.1281	2.5357	3.0764		3.0567
H14	2.3757	2.9229	2.1796	2.7589	1.0913	2.1574	2.5132	3.7481	3.1281	2.5221	3.0764	2.5357	3.0567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.958	Cl1	C5	C6	107.160
Cl1	C5	H14	106.125	Cl2	C6	C4	107.958
Cl2	C6	C5	107.160	Cl2	C6	H13	106.125
C3	C5	C6	113.758	C3	C5	H14	111.932
C4	C6	C5	113.758	C4	C6	H13	111.932
C5	C3	H7	110.118	C5	C3	H10	109.625
C5	C3	H11	109.927	C5	C6	H13	109.498
C6	C4	H8	110.118	C6	C4	H9	109.625
C6	C4	H12	109.927	C6	C5	H14	109.498
H7	C3	H10	109.164	H7	C3	H11	108.796
H8	C4	H9	109.164	H8	C4	H12	108.796
H9	C4	H12	109.188	H10	C3	H11	109.188

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: B1B95/3-21G*

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	Cl	-0.045
2	Cl	-0.045
3	C	-0.590
4	C	-0.590
5	C	-0.358
6	C	-0.358
7	H	0.236
8	H	0.236
9	H	0.248
10	H	0.248
11	H	0.229
12	H	0.229
13	H	0.280
14	H	0.280

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.567	-0.450	0.701
y	-0.450	7.976	-2.134
z	0.701	-2.134	9.913

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)