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	hartrees
Energy at 0K	-1077.587828
Energy at 298.15K	-1077.596999
HF Energy	-1077.587828
Nuclear repulsion energy	368.309213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3023	0.00
2	A_g	3166	3016	0.00
3	A_g	3127	2979	0.00
4	A_g	3077	2932	0.00
5	A_g	1508	1436	0.00
6	A_g	1501	1430	0.00
7	A_g	1429	1361	0.00
8	A_g	1404	1337	0.00
9	A_g	1305	1243	0.00
10	A_g	1192	1136	0.00
11	A_g	1152	1098	0.00
12	A_g	1046	997	0.00
13	A_g	864	823	0.00
14	A_g	727	693	0.00
15	A_g	488	465	0.00
16	A_g	349	333	0.00
17	A_g	288	275	0.00
18	A_g	251	239	0.00
19	A_u	3174	3024	15.02
20	A_u	3168	3017	31.27
21	A_u	3140	2992	4.86
22	A_u	3077	2931	23.82
23	A_u	1507	1436	25.61
24	A_u	1500	1429	9.12
25	A_u	1427	1359	28.51
26	A_u	1330	1267	3.85
27	A_u	1250	1191	38.89
28	A_u	1107	1055	10.40
29	A_u	1032	983	35.28
30	A_u	989	942	15.88
31	A_u	682	650	78.82
32	A_u	365	348	3.14
33	A_u	348	332	2.85
34	A_u	260	248	2.31
35	A_u	209	199	4.01
36	A_u	74	70	3.40

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.963	1.194	-1.560
Cl2	0.963	-1.194	1.560
C3	-1.881	-0.439	0.406
C4	1.881	0.439	-0.406
C5	-0.658	0.393	0.048
C6	0.658	-0.393	-0.048
H7	-2.778	0.184	0.392
H8	2.778	-0.184	-0.392
H9	1.768	0.865	-1.405
H10	-1.768	-0.865	1.405
H11	-2.014	-1.254	-0.311
H12	2.014	1.254	0.311
H13	0.530	-1.215	-0.757
H14	-0.530	1.215	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3763	2.7158	3.1609	1.8226	2.7267	2.8505	4.1542	2.7554	3.6988	2.9423	3.5170	2.9465	2.3572
Cl2	4.3763		3.1609	2.7158	2.7267	1.8226	4.1542	2.8505	3.6988	2.7554	3.5170	2.9423	2.3572	2.9465
C3	2.7158	3.1609		3.9473	1.5216	2.5799	1.0917	4.7334	4.2774	1.0919	1.0939	4.2478	2.7873	2.1642
C4	3.1609	2.7158	3.9473		2.5799	1.5216	4.7334	1.0917	1.0919	4.2774	4.2478	1.0939	2.1642	2.7873
C5	1.8226	2.7267	1.5216	2.5799		1.5364	2.1574	3.5117	2.8674	2.1578	2.1633	2.8197	2.1559	1.0930
C6	2.7267	1.8226	2.5799	1.5216	1.5364		3.5117	2.1574	2.1578	2.8674	2.8197	2.1633	1.0930	2.1559
H7	2.8505	4.1542	1.0917	4.7334	2.1574	3.5117		5.6225	4.9354	1.7735	1.7732	4.9104	3.7709	2.4998
H8	4.1542	2.8505	4.7334	1.0917	3.5117	2.1574	5.6225		1.7735	4.9354	4.9104	1.7732	2.4998	3.7709
H9	2.7554	3.6988	4.2774	1.0919	2.8674	2.1578	4.9354	1.7735		4.8368	4.4711	1.7767	2.5063	3.1746
H10	3.6988	2.7554	1.0919	4.2774	2.1578	2.8674	1.7735	4.9354	4.8368		1.7767	4.4711	3.1746	2.5063
H11	2.9423	3.5170	1.0939	4.2478	2.1633	2.8197	1.7732	4.9104	4.4711	1.7767		4.7854	2.5832	3.0724
H12	3.5170	2.9423	4.2478	1.0939	2.8197	2.1633	4.9104	1.7732	1.7767	4.4711	4.7854		3.0724	2.5832
H13	2.9465	2.3572	2.7873	2.1642	2.1559	1.0930	3.7709	2.4998	2.5063	3.1746	2.5832	3.0724		3.0536
H14	2.3572	2.9465	2.1642	2.7873	1.0930	2.1559	2.4998	3.7709	3.1746	2.5063	3.0724	2.5832	3.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.269	Cl1	C5	C6	108.233
Cl1	C5	H14	105.133	Cl2	C6	C4	108.269
Cl2	C6	C5	108.233	Cl2	C6	H13	105.133
C3	C5	C6	115.054	C3	C5	H14	110.668
C4	C6	C5	115.054	C4	C6	H13	110.668
C5	C3	H7	110.201	C5	C3	H10	110.227
C5	C3	H11	110.540	C5	C6	H13	108.987
C6	C4	H8	110.201	C6	C4	H9	110.227
C6	C4	H12	110.540	C6	C5	H14	108.987
H7	C3	H10	108.623	H7	C3	H11	108.443
H8	C4	H9	108.623	H8	C4	H12	108.443
H9	C4	H12	108.754	H10	C3	H11	108.754

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.083
2	Cl	-0.083
3	C	-0.573
4	C	-0.573
5	C	-0.101
6	C	-0.101
7	H	0.180
8	H	0.180
9	H	0.184
10	H	0.184
11	H	0.176
12	H	0.176
13	H	0.216
14	H	0.216

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.399	-0.403	0.658
y	-0.403	9.870	-1.967
z	0.658	-1.967	11.358

<r²>	292.225
(<r²>)^1/2	17.095

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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