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	hartrees
Energy at 0K	-569.035985
Energy at 298.15K
HF Energy	-569.035985
Nuclear repulsion energy	204.319775

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'	3209	3160	0.93	135.85	0.21	0.34
2	A'	3173	3124	0.30	113.66	0.28	0.44
3	A'	3159	3111	4.90	111.52	0.44	0.61
4	A'	1473	1451	23.50	5.17	0.07	0.13
5	A'	1389	1368	21.37	37.64	0.16	0.28
6	A'	1320	1300	3.02	4.16	0.56	0.72
7	A'	1230	1211	11.40	3.40	0.22	0.37
8	A'	1129	1111	5.24	4.58	0.49	0.65
9	A'	1043	1027	5.40	15.82	0.12	0.22
10	A'	870	857	5.98	0.90	0.53	0.70
11	A'	849	836	48.79	21.19	0.05	0.10
12	A'	730	719	0.24	3.18	0.73	0.85
13	A'	602	593	1.80	10.27	0.18	0.30
14	A"	874	861	1.23	0.26	0.75	0.86
15	A"	775	763	52.16	0.03	0.75	0.86
16	A"	706	695	15.70	0.14	0.75	0.86
17	A"	607	597	14.80	0.18	0.75	0.86
18	A"	467	460	0.02	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.190
C2	-1.207	-0.071
C3	1.223	-0.030
N4	-0.733	-1.286
C5	0.642	-1.271
H6	-2.262	0.176
H7	2.272	0.228
H8	1.184	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7454	1.7273	2.5818	2.5428	2.4791	2.4668	3.5991
C2	1.7454		2.4303	1.3043	2.2045	1.0832	3.4918	3.2081
C3	1.7273	2.4303		2.3241	1.3695	3.4909	1.0804	2.1789
N4	2.5818	1.3043	2.3241		1.3752	2.1150	3.3646	2.1282
C5	2.5428	2.2045	1.3695	1.3752		3.2443	2.2141	1.0837
H6	2.4791	1.0832	3.4909	2.1150	3.2443		4.5341	4.1909
H7	2.4668	3.4918	1.0804	3.3646	2.2141	4.5341		2.6685
H8	3.5991	3.2081	2.1789	2.1282	1.0837	4.1909	2.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.916	S1	C2	H6	120.626
S1	C3	C5	109.852	S1	C3	H7	121.223
C2	S1	C3	88.827	C2	N4	C5	110.688
C3	C5	N4	115.717	C3	C5	H8	124.880
N4	C2	H6	124.457	N4	C5	H8	119.403
C5	C3	H7	128.926

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/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	0.149
2	C	-0.319
3	C	-0.206
4	N	-0.259
5	C	-0.361
6	H	0.349
7	H	0.295
8	H	0.351

	x	y	z	Total
	0.976	1.158	0.000	1.515
CHELPG
AIM
ESP

	x	y	z
x	10.095	-0.004	0.000
y	-0.004	10.841	0.000
z	0.000	0.000	6.088

<r²>	106.866
(<r²>)^1/2	10.338

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)