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	hartrees
Energy at 0K	-569.036320
Energy at 298.15K
HF Energy	-569.036320
Nuclear repulsion energy	204.323007

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	3209	0.92	135.26	0.21	0.34
2	A'	3172	3172	0.29	113.72	0.28	0.44
3	A'	3159	3159	4.89	111.25	0.44	0.61
4	A'	1473	1473	23.54	5.25	0.07	0.13
5	A'	1389	1389	21.21	37.88	0.16	0.28
6	A'	1320	1320	3.06	4.14	0.57	0.72
7	A'	1230	1230	11.33	3.47	0.23	0.37
8	A'	1128	1128	5.22	4.52	0.49	0.66
9	A'	1043	1043	5.41	15.84	0.12	0.22
10	A'	870	870	5.90	0.93	0.54	0.71
11	A'	849	849	48.81	21.43	0.05	0.10
12	A'	730	730	0.24	3.08	0.73	0.85
13	A'	602	602	1.80	10.22	0.18	0.30
14	A"	875	875	1.14	0.26	0.75	0.86
15	A"	776	776	52.12	0.02	0.75	0.86
16	A"	707	707	15.60	0.15	0.75	0.86
17	A"	607	607	14.71	0.19	0.75	0.86
18	A"	467	467	0.02	0.47	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		1.7453	1.7272	2.5817	2.5427	2.4790	2.4668	3.5990
C2	1.7453		2.4303	1.3043	2.2044	1.0832	3.4918	3.2081
C3	1.7272	2.4303		2.3241	1.3695	3.4909	1.0804	2.1789
N4	2.5817	1.3043	2.3241		1.3752	2.1151	3.3647	2.1282
C5	2.5427	2.2044	1.3695	1.3752		3.2443	2.2141	1.0838
H6	2.4790	1.0832	3.4909	2.1151	3.2443		4.5341	4.1910
H7	2.4668	3.4918	1.0804	3.3647	2.2141	4.5341		2.6685
H8	3.5990	3.2081	2.1789	2.1282	1.0838	4.1910	2.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.919	S1	C2	H6	120.619
S1	C3	C5	109.850	S1	C3	H7	121.226
C2	S1	C3	88.829	C2	N4	C5	110.685
C3	C5	N4	115.717	C3	C5	H8	124.879
N4	C2	H6	124.463	N4	C5	H8	119.404
C5	C3	H7	128.924

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/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	0.152
2	C	-0.581
3	C	-0.283
4	N	-1.269
5	C	-0.181
6	H	0.968
7	H	0.353
8	H	0.841

	x	y	z	Total
	0.976	1.157	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	10.117	-0.007	0.000
y	-0.007	10.858	0.000
z	0.000	0.000	6.096

<r²>	106.862
(<r²>)^1/2	10.337

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)