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	hartrees
Energy at 0K	-155.812803
Energy at 298.15K
HF Energy	-155.812803
Nuclear repulsion energy	108.697886

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'	3295	3163	0.76	111.51	0.30	0.46
2	A'	3133	3008	15.09	88.40	0.71	0.83
3	A'	3042	2921	16.53	298.08	0.00	0.01
4	A'	3040	2919	87.36	90.42	0.37	0.54
5	A'	1889	1813	15.06	71.49	0.15	0.26
6	A'	1527	1466	5.57	12.77	0.36	0.53
7	A'	1478	1419	11.27	14.43	0.60	0.75
8	A'	1402	1346	0.80	9.49	0.60	0.75
9	A'	1211	1163	2.37	6.84	0.45	0.62
10	A'	1096	1052	9.48	5.10	0.16	0.28
11	A'	1080	1037	33.02	0.25	0.75	0.86
12	A'	991	951	9.68	9.80	0.39	0.56
13	A'	948	910	14.98	4.85	0.54	0.70
14	A'	697	669	1.22	14.29	0.60	0.75
15	A'	326	313	2.12	1.51	0.75	0.86
16	A"	3104	2980	5.42	86.86	0.75	0.86
17	A"	3101	2977	56.70	108.29	0.75	0.86
18	A"	1474	1415	10.81	10.46	0.75	0.86
19	A"	1126	1081	1.08	0.91	0.75	0.86
20	A"	1054	1012	0.34	3.37	0.75	0.86
21	A"	989	950	2.72	5.53	0.75	0.86
22	A"	741	711	34.95	0.82	0.75	0.86
23	A"	301	289	14.26	0.64	0.75	0.86
24	A"	160	154	0.56	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.031	-1.321	0.000
C3	1.152	-0.400	0.000
C4	-0.849	1.376	0.000
H5	-0.303	-1.856	0.913
H6	-0.303	-1.856	-0.913
H7	2.227	-0.343	0.000
H8	-0.254	2.291	0.000
H9	-1.501	1.381	-0.878
H10	-1.501	1.381	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4996	1.2889	1.4673	2.2502	2.2502	2.2873	2.1274	2.1142	2.1142
C2	1.4996		1.4994	2.8176	1.0922	1.0922	2.4607	3.6184	3.1984	3.1984
C3	1.2889	1.4994		2.6746	2.2515	2.2515	1.0766	3.0354	3.3135	3.3135
C4	1.4673	2.8176	2.6746		3.4021	3.4021	3.5232	1.0915	1.0942	1.0942
H5	2.2502	1.0922	2.2515	3.4021		1.8251	3.0855	4.2462	3.8883	3.4516
H6	2.2502	1.0922	2.2515	3.4021	1.8251		3.0855	4.2462	3.4516	3.8883
H7	2.2873	2.4607	1.0766	3.5232	3.0855	3.0855		3.6181	4.2002	4.2002
H8	2.1274	3.6184	3.0354	1.0915	4.2462	4.2462	3.6181		1.7765	1.7765
H9	2.1142	3.1984	3.3135	1.0942	3.8883	3.4516	4.2002	1.7765		1.7565
H10	2.1142	3.1984	3.3135	1.0942	3.4516	3.8883	4.2002	1.7765	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.905	H1	C2	C6	119.674
C2	C3	C6	24.890	C2	C3	C10	72.442
C2	C6	C3	35.298	C2	C6	H4	49.481
C2	C6	H5	33.329	C3	C2	C6	119.812
C3	C6	H4	51.722	C3	C6	H5	66.090
C3	C10	H7	9.387	C3	C10	H8	65.287
C3	C10	H9	74.630	H4	C6	H5	74.441
C6	C3	C10	86.428	H7	C10	H8	58.906
H7	C10	H9	77.930	H8	C10	H9	60.371

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: HSEh1PBE/TZVP

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	C	0.043
2	C	-0.264
3	C	-0.178
4	C	-0.372
5	H	0.111
6	H	0.111
7	H	0.135
8	H	0.135
9	H	0.140
10	H	0.140

	x	y	z	Total
	-0.198	0.904	0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	7.303	-0.520	0.000
y	-0.520	7.661	0.000
z	0.000	0.000	5.115

<r²>	79.743
(<r²>)^1/2	8.930

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)