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	hartrees
Energy at 0K	-155.770845
Energy at 298.15K
HF Energy	-155.770845
Nuclear repulsion energy	108.091974

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'	3296	3170	0.51	122.36	0.30	0.46
2	A'	3152	3032	12.67	94.83	0.73	0.84
3	A'	3047	2931	21.31	235.89	0.01	0.02
4	A'	3036	2921	80.93	136.40	0.19	0.32
5	A'	1898	1826	12.69	62.33	0.21	0.35
6	A'	1496	1439	6.02	15.66	0.40	0.57
7	A'	1449	1393	10.41	19.13	0.66	0.79
8	A'	1381	1328	0.24	13.12	0.58	0.74
9	A'	1217	1171	1.39	7.51	0.53	0.70
10	A'	1097	1055	16.49	4.68	0.32	0.48
11	A'	1061	1020	19.13	0.13	0.56	0.72
12	A'	989	951	9.46	6.99	0.41	0.58
13	A'	936	900	14.16	6.47	0.62	0.77
14	A'	700	673	1.23	16.56	0.60	0.75
15	A'	321	309	1.91	1.65	0.75	0.85
16	A"	3119	3000	4.67	97.10	0.75	0.86
17	A"	3106	2987	61.60	116.35	0.75	0.86
18	A"	1445	1390	9.21	13.28	0.75	0.86
19	A"	1106	1064	0.49	2.80	0.75	0.86
20	A"	1038	998	0.80	5.20	0.75	0.86
21	A"	977	940	3.41	6.21	0.75	0.86
22	A"	734	706	26.37	0.82	0.75	0.86
23	A"	299	288	10.67	0.97	0.75	0.86
24	A"	164	158	0.57	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.047	-1.325	0.000
C3	1.154	-0.417	0.000
C4	-0.835	1.391	0.000
H5	-0.329	-1.862	0.920
H6	-0.329	-1.862	-0.920
H7	2.239	-0.373	0.000
H8	-0.227	2.307	0.000
H9	-1.494	1.405	-0.884
H10	-1.494	1.405	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5059	1.3002	1.4708	2.2641	2.2641	2.3066	2.1384	2.1241	2.1241
C2	1.5059		1.5053	2.8279	1.1021	1.1021	2.4763	3.6360	3.2132	3.2132
C3	1.3002	1.5053		2.6890	2.2656	2.2656	1.0857	3.0545	3.3341	3.3341
C4	1.4708	2.8279	2.6890		3.4183	3.4183	3.5447	1.0995	1.1023	1.1023
H5	2.2641	1.1021	2.2656	3.4183		1.8399	3.1080	4.2702	3.9090	3.4683
H6	2.2641	1.1021	2.2656	3.4183	1.8399		3.1080	4.2702	3.4683	3.9090
H7	2.3066	2.4763	1.0857	3.5447	3.1080	3.1080		3.6417	4.2283	4.2283
H8	2.1384	3.6360	3.0545	1.0995	4.2702	4.2702	3.6417		1.7891	1.7891
H9	2.1241	3.2132	3.3341	1.1023	3.9090	3.4683	4.2283	1.7891		1.7674
H10	2.1241	3.2132	3.3341	1.1023	3.4683	3.9090	4.2283	1.7891	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.161	H1	C2	C6	119.682
C2	C3	C6	24.948	C2	C3	C10	72.264
C2	C6	C3	35.180	C2	C6	H4	49.411
C2	C6	H5	33.409	C3	C2	C6	119.872
C3	C6	H4	51.760	C3	C6	H5	66.043
C3	C10	H7	9.407	C3	C10	H8	65.291
C3	C10	H9	74.630	H4	C6	H5	74.388
C6	C3	C10	86.323	H7	C10	H8	58.891
H7	C10	H9	77.936	H8	C10	H9	60.401

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.041
2	C	-0.036
3	C	-0.143
4	C	-0.045
5	H	0.033
6	H	0.033
7	H	0.003
8	H	0.062
9	H	0.066
10	H	0.066

	x	y	z	Total
	-0.170	0.944	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	6.858	-0.592	0.000
y	-0.592	7.232	0.000
z	0.000	0.000	4.468

<r²>	80.279
(<r²>)^1/2	8.960

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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