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	hartrees
Energy at 0K	-569.107440
Energy at 298.15K
HF Energy	-569.107440
Nuclear repulsion energy	206.626418

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	3284	1.13	122.24	0.19	0.33
2	A'	3241	3241	0.04	117.28	0.24	0.38
3	A'	3236	3236	3.75	90.57	0.52	0.68
4	A'	1549	1549	27.25	3.82	0.05	0.09
5	A'	1455	1455	22.44	40.95	0.17	0.28
6	A'	1374	1374	3.17	2.78	0.72	0.83
7	A'	1267	1267	11.74	3.07	0.18	0.31
8	A'	1165	1165	5.89	5.50	0.41	0.58
9	A'	1076	1076	5.63	14.86	0.13	0.24
10	A'	896	896	4.64	7.16	0.05	0.10
11	A'	885	885	48.24	14.15	0.07	0.13
12	A'	777	777	0.42	2.77	0.73	0.85
13	A'	624	624	0.41	7.85	0.23	0.37
14	A"	931	931	0.51	0.34	0.75	0.86
15	A"	827	827	43.74	0.03	0.75	0.86
16	A"	747	747	23.93	0.10	0.75	0.86
17	A"	625	625	15.59	0.23	0.75	0.86
18	A"	480	480	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	2.257	0.222
H8	1.172	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7177	1.7070	2.5495	2.5104	2.4519	2.4487	3.5612
C2	1.7177		2.4043	1.2923	2.1806	1.0778	3.4606	3.1796
C3	1.7070	2.4043		2.3037	1.3566	3.4602	1.0745	2.1611
N4	2.5495	1.2923	2.3037		1.3625	2.0960	3.3378	2.1118
C5	2.5104	2.1806	1.3566	1.3625		3.2143	2.1955	1.0779
H6	2.4519	1.0778	3.4602	2.0960	3.2143		4.4987	4.1561
H7	2.4487	3.4606	1.0745	3.3378	2.1955	4.4987		2.6447
H8	3.5612	3.1796	2.1611	2.1118	1.0779	4.1561	2.6447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.048	S1	C2	H6	120.862
S1	C3	C5	109.529	S1	C3	H7	121.701
C2	S1	C3	89.182	C2	N4	C5	110.417
C3	C5	N4	115.824	C3	C5	H8	124.782
N4	C2	H6	124.090	N4	C5	H8	119.393
C5	C3	H7	128.771

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/daug-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	0.268
2	C	-1.108
3	C	-0.865
4	N	-1.209
5	C	-0.670
6	H	1.457
7	H	0.803
8	H	1.324

	x	y	z	Total
	1.006	1.242	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	9.609	-0.059	0.000
y	-0.059	10.293	0.000
z	0.000	0.000	5.840

<r²>	104.826
(<r²>)^1/2	10.238

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)