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	hartrees
Energy at 0K	-156.016119
Energy at 298.15K
HF Energy	-156.016119
Nuclear repulsion energy	108.342718

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'	3255	3255	0.28	131.50	0.29	0.45
2	A'	3096	3096	20.13	88.88	0.70	0.82
3	A'	3017	3017	66.82	308.79	0.04	0.08
4	A'	3014	3014	52.67	133.10	0.10	0.18
5	A'	1848	1848	15.04	76.26	0.11	0.20
6	A'	1528	1528	6.37	10.72	0.30	0.46
7	A'	1490	1490	9.81	11.60	0.50	0.67
8	A'	1408	1408	0.25	8.43	0.46	0.63
9	A'	1192	1192	1.86	8.63	0.39	0.56
10	A'	1086	1086	6.37	4.83	0.10	0.19
11	A'	1066	1066	31.10	1.51	0.46	0.63
12	A'	980	980	4.61	8.27	0.21	0.34
13	A'	945	945	13.40	4.89	0.45	0.62
14	A'	682	682	0.59	14.64	0.54	0.70
15	A'	323	323	1.77	1.92	0.75	0.86
16	A"	3075	3075	48.15	123.74	0.75	0.86
17	A"	3065	3065	22.93	91.33	0.75	0.86
18	A"	1486	1486	7.44	5.84	0.75	0.86
19	A"	1119	1119	1.80	0.57	0.75	0.86
20	A"	1049	1049	0.11	1.81	0.75	0.86
21	A"	990	990	2.16	0.87	0.75	0.86
22	A"	732	732	33.47	1.37	0.75	0.86
23	A"	301	301	12.60	0.23	0.75	0.86
24	A"	163	163	0.38	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.037	-1.329	0.000
C3	1.153	-0.406	0.000
C4	-0.845	1.387	0.000
H5	-0.308	-1.861	0.913
H6	-0.308	-1.861	-0.913
H7	2.228	-0.352	0.000
H8	-0.243	2.297	0.000
H9	-1.497	1.395	-0.879
H10	-1.497	1.395	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5075	1.2929	1.4748	2.2555	2.2555	2.2906	2.1325	2.1199	2.1199
C2	1.5075		1.5059	2.8333	1.0913	1.0913	2.4672	3.6315	3.2130	3.2130
C3	1.2929	1.5059		2.6850	2.2552	2.2552	1.0766	3.0424	3.3227	3.3227
C4	1.4748	2.8333	2.6850		3.4161	3.4161	3.5314	1.0914	1.0942	1.0942
H5	2.2555	1.0913	2.2552	3.4161		1.8268	3.0897	4.2574	3.9022	3.4663
H6	2.2555	1.0913	2.2552	3.4161	1.8268		3.0897	4.2574	3.4663	3.9022
H7	2.2906	2.4672	1.0766	3.5314	3.0897	3.0897		3.6226	4.2073	4.2073
H8	2.1325	3.6315	3.0424	1.0914	4.2574	4.2574	3.6226		1.7771	1.7771
H9	2.1199	3.2130	3.3227	1.0942	3.9022	3.4663	4.2073	1.7771		1.7581
H10	2.1199	3.2130	3.3227	1.0942	3.4663	3.9022	4.2073	1.7771	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.815	H1	C2	C6	119.574
C2	C3	C6	24.863	C2	C3	C10	72.646
C2	C6	C3	35.463	C2	C6	H4	49.589
C2	C6	H5	33.178	C3	C2	C6	119.674
C3	C6	H4	51.714	C3	C6	H5	66.108
C3	C10	H7	9.413	C3	C10	H8	65.262
C3	C10	H9	74.659	H4	C6	H5	74.492
C6	C3	C10	86.561	H7	C10	H8	58.844
H7	C10	H9	77.940	H8	C10	H9	60.353

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

using model chemistry: TPSSh/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	C	1.456
2	C	-0.826
3	C	-1.208
4	C	0.726
5	H	-0.168
6	H	-0.168
7	H	-0.127
8	H	0.097
9	H	0.109
10	H	0.109

	x	y	z	Total
	-0.171	0.892	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	7.792	-0.623	0.000
y	-0.623	8.232	0.000
z	0.000	0.000	5.696

<r²>	80.254
(<r²>)^1/2	8.958

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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