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	hartrees
Energy at 0K	-155.888750
Energy at 298.15K
HF Energy	-155.888750
Nuclear repulsion energy	108.212682

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'	3320	3149	0.07	103.37	0.30	0.46
2	A'	3157	2995	17.22	85.35	0.73	0.84
3	A'	3064	2906	47.79	228.52	0.05	0.09
4	A'	3062	2904	54.19	61.68	0.17	0.29
5	A'	1907	1809	11.71	49.25	0.21	0.35
6	A'	1562	1482	8.10	15.73	0.40	0.57
7	A'	1518	1440	9.27	23.25	0.70	0.83
8	A'	1440	1366	0.14	14.47	0.63	0.77
9	A'	1218	1155	2.45	4.45	0.46	0.63
10	A'	1111	1054	14.65	2.28	0.24	0.39
11	A'	1092	1035	28.90	0.13	0.67	0.80
12	A'	1000	949	5.65	10.08	0.49	0.65
13	A'	955	905	14.21	9.42	0.58	0.74
14	A'	699	663	0.46	16.52	0.58	0.74
15	A'	321	304	1.75	1.30	0.73	0.84
16	A"	3130	2969	5.46	85.40	0.75	0.86
17	A"	3125	2964	71.07	96.77	0.75	0.86
18	A"	1514	1436	8.63	18.40	0.75	0.86
19	A"	1144	1085	0.65	2.41	0.75	0.86
20	A"	1071	1016	1.48	4.83	0.75	0.86
21	A"	1003	951	2.74	12.69	0.75	0.86
22	A"	742	704	31.31	1.18	0.75	0.86
23	A"	298	283	11.20	1.38	0.75	0.86
24	A"	150	142	0.47	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.026	-1.329	0.000
C3	1.158	-0.397	0.000
C4	-0.858	1.381	0.000
H5	-0.297	-1.868	0.913
H6	-0.297	-1.868	-0.913
H7	2.235	-0.333	0.000
H8	-0.264	2.299	0.000
H9	-1.510	1.384	-0.881
H10	-1.510	1.384	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5081	1.2933	1.4773	2.2611	2.2611	2.2924	2.1363	2.1236	2.1236
C2	1.5081		1.5063	2.8352	1.0948	1.0948	2.4701	3.6357	3.2158	3.2158
C3	1.2933	1.5063		2.6886	2.2617	2.2617	1.0786	3.0479	3.3268	3.3268
C4	1.4773	2.8352	2.6886		3.4215	3.4215	3.5361	1.0938	1.0960	1.0960
H5	2.2611	1.0948	2.2617	3.4215		1.8267	3.0988	4.2660	3.9075	3.4712
H6	2.2611	1.0948	2.2617	3.4215	1.8267		3.0988	4.2660	3.4712	3.9075
H7	2.2924	2.4701	1.0786	3.5361	3.0988	3.0988		3.6283	4.2125	4.2125
H8	2.1363	3.6357	3.0479	1.0938	4.2660	4.2660	3.6283		1.7796	1.7796
H9	2.1236	3.2158	3.3268	1.0960	3.9075	3.4712	4.2125	1.7796		1.7627
H10	2.1236	3.2158	3.3268	1.0960	3.4712	3.9075	4.2125	1.7796	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.815	H1	C2	C6	119.770
C2	C3	C6	24.793	C2	C3	C10	72.613
C2	C6	C3	35.234	C2	C6	H4	49.490
C2	C6	H5	33.463	C3	C2	C6	119.973
C3	C6	H4	51.695	C3	C6	H5	66.182
C3	C10	H7	9.433	C3	C10	H8	65.315
C3	C10	H9	74.637	H4	C6	H5	74.517
C6	C3	C10	86.518	H7	C10	H8	58.887
H7	C10	H9	77.923	H8	C10	H9	60.313

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

using model chemistry: wB97X-D/6-31G*

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	0.156
2	C	-0.380
3	C	-0.218
4	C	-0.588
5	H	0.145
6	H	0.145
7	H	0.172
8	H	0.187
9	H	0.190
10	H	0.190

	x	y	z	Total
	-0.143	0.893	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	6.462	-0.463	0.000
y	-0.463	6.753	0.000
z	0.000	0.000	4.197

<r²>	80.035
(<r²>)^1/2	8.946

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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