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	hartrees
Energy at 0K	-569.107110
Energy at 298.15K
HF Energy	-569.107110
Nuclear repulsion energy	206.620951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3284	3148	1.12	123.04	0.19	0.33
2	A'	3243	3108	0.03	115.97	0.24	0.39
3	A'	3237	3102	3.77	91.91	0.51	0.67
4	A'	1549	1485	27.15	3.77	0.04	0.08
5	A'	1455	1394	22.58	40.75	0.17	0.29
6	A'	1374	1317	3.16	2.79	0.72	0.83
7	A'	1267	1214	11.76	3.03	0.18	0.31
8	A'	1165	1117	5.92	5.53	0.41	0.58
9	A'	1076	1031	5.63	14.81	0.13	0.24
10	A'	896	859	4.43	7.03	0.06	0.11
11	A'	885	849	48.52	14.08	0.07	0.13
12	A'	777	745	0.41	2.88	0.73	0.85
13	A'	624	598	0.41	7.90	0.23	0.38
14	A"	930	891	0.59	0.32	0.75	0.86
15	A"	826	792	43.85	0.03	0.75	0.86
16	A"	745	714	23.85	0.10	0.75	0.86
17	A"	625	599	15.70	0.23	0.75	0.86
18	A"	480	460	0.01	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.173
C2	-1.192	-0.064
C3	1.212	-0.029
N4	-0.729	-1.270
C5	0.633	-1.256
H6	-2.242	0.181
H7	2.256	0.222
H8	1.172	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7178	1.7071	2.5496	2.5106	2.4519	2.4486	3.5613
C2	1.7178		2.4043	1.2923	2.1807	1.0777	3.4606	3.1797
C3	1.7071	2.4043		2.3037	1.3566	3.4602	1.0745	2.1611
N4	2.5496	1.2923	2.3037		1.3625	2.0959	3.3378	2.1118
C5	2.5106	2.1807	1.3566	1.3625		3.2143	2.1955	1.0778
H6	2.4519	1.0777	3.4602	2.0959	3.2143		4.4987	4.1561
H7	2.4486	3.4606	1.0745	3.3378	2.1955	4.4987		2.6448
H8	3.5613	3.1797	2.1611	2.1118	1.0778	4.1561	2.6448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.047	S1	C2	H6	120.865
S1	C3	C5	109.532	S1	C3	H7	121.694
C2	S1	C3	89.179	C2	N4	C5	110.420
C3	C5	N4	115.822	C3	C5	H8	124.785
N4	C2	H6	124.088	N4	C5	H8	119.393
C5	C3	H7	128.774

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/aug-cc-pVTZ

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	S	0.111
2	C	-0.468
3	C	-0.425
4	N	-0.304
5	C	-0.531
6	H	0.557
7	H	0.499
8	H	0.561

	x	y	z	Total
	1.007	1.243	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	9.591	-0.056	0.000
y	-0.056	10.280	0.000
z	0.000	0.000	5.841

<r²>	104.833
(<r²>)^1/2	10.239

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)